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Experiments 121 - 166 as of July 11, 2014

Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 166

Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 / 281071-552394 / 552395-908573
Happy new year! Since February 2014, some FightAIDS@Home experiments have been using AutoDock Flexible Vina.

Note: one AutoDock "batch" involves docking up to 1,000 compounds, while one AD Vina batch involves docking up to 10,000 compounds. Batches of Vina Experiments starting from Experiment 149 (from batch 865236) now include up to 100K compounds.
Experiments 161-166: 0% completed

Experiments 161 to 166 (Vina), 0% completed

Experiments 161 through 166 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These receptors include important mutations of HIV protease. Structures with "Alt" indicate receptors with some alternate postions for certain residues.



TARGET: Active Site of PR
AD Exp. 161AD Exp. 162AD Exp. 163AD Exp. 164AD Exp. 165AD Exp. 166
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1A30, Active Site873296-873299875572-875595889228-889238895487-895492898901-898916908005-908005
PDB 1AAQ, Active Site873300-873303875596-875619889239-889249895493-895498898917-898932908006-908006
PDB 1AID, Active Site873304-873307875620-875643889250-889260895499-895504898933-898948908007-908007
PDB 1AJV, Active Site873308-873311875644-875667889261-889271895505-895510898949-898964908008-908008
PDB 1B6J, Alt A, Active Site873312-873315875668-875691889272-889282895511-895516898965-898980908009-908009
PDB 1B6J, Alt B, Active Site873316-873319875692-875715889283-889293895517-895522898981-898996908010-908010
PDB 1B6K, Alt A, Active Site873320-873323875716-875739889294-889304895523-895528898997-899012908011-908011
PDB 1B6K, Alt B, Active Site873324-873327875740-875763889305-889315895529-895534899013-899028908012-908012
PDB 1B6L, Alt A, Active Site873328-873331875764-875787889316-889326895535-895540899029-899044908013-908013
PDB 1B6L, Alt B, Active Site873332-873335875788-875811889327-889337895541-895546899045-899060908014-908014
PDB 1B6M, Alt A, Active Site873336-873339875812-875835889338-889348895547-895552899061-899076908015-908015
PDB 1B6M, Alt B, Active Site873340-873343875836-875859889349-889359895553-895558899077-899092908016-908016
PDB 1B6P, Alt A, Active Site873344-873347875860-875883889360-889370895559-895564899093-899108908017-908017
PDB 1B6P, Alt B, Active Site873348-873351875884-875907889371-889381895565-895570899109-899124908018-908018
PDB 1BDL, Active Site873352-873355875908-875931889382-889392895571-895576899125-899140908019-908019
PDB 1BDQ, Active Site873356-873359875932-875955889393-889403895577-895582899141-899156908020-908020
PDB 1BDR, Active Site873360-873363875956-875979889404-889414895583-895588899157-899172908021-908021
PDB 1BV9, Active Site873364-873367875980-876003889415-889425895589-895594899173-899188908022-908022
PDB 1BWA, Active Site873368-873371876004-876027889426-889436895595-895600899189-899204908023-908023
PDB 1BWB, Active Site873372-873375876028-876051889437-889447895601-895606899205-899220908024-908024
PDB 1CPI, Active Site873376-873379876052-876075889448-889458895607-895612899221-899236908025-908025
PDB 1D4J, Active Site873380-873383876076-876099889459-889469895613-895618899237-899252908026-908026
PDB 1D4K, Alt A, Active Site873384-873387876100-876123889470-889480895619-895624899253-899268908027-908027
PDB 1D4K, Alt B, Active Site873388-873391876124-876147889481-889491895625-895630899269-899284908028-908028
PDB 1D4L, Alt A, Active Site873392-873395876148-876171889492-889502895631-895636899285-899300908029-908029
PDB 1D4L, Alt B, Active Site873396-873399876172-876195889503-889513895637-895642899301-899316908030-908030
PDB 1D4S, Active Site873400-873403876196-876219889514-889524895643-895648899317-899332908031-908031
PDB 1D4Y, Active Site873404-873407876220-876243889525-889535895649-895654899333-899348908032-908032
PDB 1DMP, Active Site873408-873411876244-876267889536-889546895655-895660899349-899364908033-908033
PDB 1EBK, Active Site873412-873415876268-876291889547-889557895661-895666899365-899380908034-908034
PDB 1EBW, Active Site873416-873419876292-876315889558-889568895667-895672899381-899396908035-908035
PDB 1EBZ, Active Site873420-873423876316-876339889569-889579895673-895678899397-899412908036-908036
PDB 1EC0, Active Site873424-873427876340-876363889580-889590895679-895684899413-899428908037-908037
PDB 1EC1, Active Site873428-873431876364-876387889591-889601895685-895690899429-899444908038-908038
PDB 1EC3, Active Site873432-873435876388-876411889602-889612895691-895696899445-899460908039-908039
PDB 1F7A, Alt A, Active Site873436-873439876412-876435889613-889623895697-895702899461-899476908040-908040
PDB 1F7A, Alt B, Active Site873440-873443876436-876459889624-889634895703-895708899477-899492908041-908041
PDB 1FB7, Active Site873444-873447876460-876483889635-889645895709-895714899493-899508908042-908042
PDB 1FEJ, Active Site873448-873451876484-876507889646-889656895715-895720899509-899524908043-908043
PDB 1FF0, Active Site873452-873455876508-876531889657-889667895721-895726899525-899540908044-908044
PDB 1FFF, Active Site873456-873459876532-876555889668-889678895727-895732899541-899556908045-908045
PDB 1FFI, Active Site873460-873463876556-876579889679-889689895733-895738899557-899572908046-908046
PDB 1FG6, Active Site873464-873467876580-876603889690-889700895739-895744899573-899588908047-908047
PDB 1FGC, Active Site873468-873471876604-876627889701-889711895745-895750899589-899604908048-908048
PDB 1G2K, Active Site873472-873475876628-876651889712-889722895751-895756899605-899620908049-908049
PDB 1G35, Active Site873476-873479876652-876675889723-889733895757-895762899621-899636908050-908050
PDB 1G6L, Active Site873480-873483876676-876699889734-889744895763-895768899637-899652908051-908051
PDB 1HEF, Active Site873484-873487876700-876723889745-889755895769-895774899653-899668908052-908052
PDB 1HEG, Active Site873488-873491876724-876747889756-889766895775-895780899669-899684908053-908053
PDB 1HPO, Active Site873492-873495876748-876771889767-889777895781-895786899685-899700908054-908054
PDB 1HTE, Active Site873496-873499876772-876795889778-889788895787-895792899701-899716908055-908055
PDB 1HVH, Alt A, Active Site873500-873503876796-876819889789-889799895793-895798899717-899732908056-908056
PDB 1HVH, Alt B, Active Site873504-873507876820-876843889800-889810895799-895804899733-899748908057-908057
PDB 1HWR, Active Site873508-873511876844-876867889811-889821895805-895810899749-899764908058-908058
PDB 1IIQ, Alt A, Active Site873512-873515876868-876891889822-889832895811-895816899765-899780908059-908059
PDB 1IIQ, Alt B, Active Site873516-873519876892-876915889833-889843895817-895822899781-899796908060-908060
PDB 1IZI, Active Site873520-873523876916-876939889844-889854895823-895828899797-899812908061-908061
PDB 1K2B, Active Site873524-873527876940-876963889855-889865895829-895834899813-899828908062-908062
PDB 1K6P, Alt A, Active Site873528-873531876964-876987889866-889876895835-895840899829-899844908063-908063
PDB 1K6P, Alt B, Active Site873532-873535876988-877011889877-889887895841-895846899845-899860908064-908064
PDB 1K6V, Alt A, Active Site873536-873539877012-877035889888-889898895847-895852899861-899876908065-908065
PDB 1K6V, Alt B, Active Site873540-873543877036-877059889899-889909895853-895858899877-899892908066-908066
PDB 1KJ4, Alt A, Active Site873544-873547877060-877083889910-889920895859-895864899893-899908908067-908067
PDB 1KJ4, Alt B, Active Site873548-873551877084-877107889921-889931895865-895870899909-899924908068-908068
PDB 1KJ7, Alt A, Active Site873552-873555877108-877131889932-889942895871-895876899925-899940908069-908069
PDB 1KJ7, Alt B, Active Site873556-873559877132-877155889943-889953895877-895882899941-899956908070-908070
PDB 1KJF, Alt A, Active Site873560-873563877156-877179889954-889964895883-895888899957-899972908071-908071
PDB 1KJF, Alt B, Active Site873564-873567877180-877203889965-889975895889-895894899973-899988908072-908072
PDB 1KJG, Alt A, Active Site873568-873571877204-877227889976-889986895895-895900899989-900004908073-908073
PDB 1KJG, Alt B, Active Site873572-873575877228-877251889987-889997895901-895906900005-900020908074-908074
PDB 1KJH, Alt A, Active Site873576-873579877252-877275889998-890008895907-895912900021-900036908075-908075
PDB 1KJH, Alt B, Active Site873580-873583877276-877299890009-890019895913-895918900037-900052908076-908076
PDB 1KZK, Alt A, Active Site873584-873587877300-877323890020-890030895919-895924900053-900068908077-908077
PDB 1KZK, Alt B, Active Site873588-873591877324-877347890031-890041895925-895930900069-900084908078-908078
PDB 1MER, Active Site873592-873595877348-877371890042-890052895931-895936900085-900100908079-908079
PDB 1MES, Active Site873596-873599877372-877395890053-890063895937-895942900101-900116908080-908080
PDB 1MEU, Active Site873600-873603877396-877419890064-890074895943-895948900117-900132908081-908081
PDB 1MRW, Active Site873604-873607877420-877443890075-890085895949-895954900133-900148908082-908082
PDB 1MRX, Active Site873608-873611877444-877467890086-890096895955-895960900149-900164908083-908083
PDB 1MSM, Active Site873612-873615877468-877491890097-890107895961-895966900165-900180908084-908084
PDB 1MSN, Active Site873616-873619877492-877515890108-890118895967-895972900181-900196908085-908085
PDB 1MT7, Alt A, Active Site873620-873623877516-877539890119-890129895973-895978900197-900212908086-908086
PDB 1MT7, Alt B, Active Site873624-873627877540-877563890130-890140895979-895984900213-900228908087-908087
PDB 1MT8, Alt A, Active Site873628-873631877564-877587890141-890151895985-895990900229-900244908088-908088
PDB 1MT8, Alt B, Active Site873632-873635877588-877611890152-890162895991-895996900245-900260908089-908089
PDB 1MT9, Alt A, Active Site873636-873639877612-877635890163-890173895997-896002900261-900276908090-908090
PDB 1MT9, Alt B, Active Site873640-873643877636-877659890174-890184896003-896008900277-900292908091-908091
PDB 1MTB, Active Site873644-873647877660-877683890185-890195896009-896014900293-900308908092-908092
PDB 1MTR, Alt A, Active Site873648-873651877684-877707890196-890206896015-896020900309-900324908093-908093
PDB 1MTR, Alt B, Active Site873652-873655877708-877731890207-890217896021-896026900325-900340908094-908094
PDB 1N49, Active Site873656-873659877732-877755890218-890228896027-896032900341-900356908095-908095
PDB 1NH0, Alt A, Active Site873660-873663877756-877779890229-890239896033-896038900357-900372908096-908096
PDB 1NH0, Alt B, Active Site873664-873667877780-877803890240-890250896039-896044900373-900388908097-908097
PDB 1NPA, Active Site873668-873671877804-877827890251-890261896045-896050900389-900404908098-908098
PDB 1NPV, Active Site873672-873675877828-877851890262-890272896051-896056900405-900420908099-908099
PDB 1NPW, Active Site873676-873679877852-877875890273-890283896057-896062900421-900436908100-908100
PDB 1ODY, Alt A, Active Site873680-873683877876-877899890284-890294896063-896068900437-900452908101-908101
PDB 1ODY, Alt B, Active Site873684-873687877900-877923890295-890305896069-896074900453-900468908102-908102
PDB 1QBS, Active Site873688-873691877924-877947890306-890316896075-896080900469-900484908103-908103
PDB 1QBT, Active Site873692-873695877948-877971890317-890327896081-896086900485-900500908104-908104
PDB 1SDT, Alt A, Active Site873696-873699877972-877995890328-890338896087-896092900501-900516908105-908105
PDB 1SDT, Alt B, Active Site873700-873703877996-878019890339-890349896093-896098900517-900532908106-908106
PDB 1SDV, Alt A, Active Site873704-873707878020-878043890350-890360896099-896104900533-900548908107-908107
PDB 1SDV, Alt B, Active Site873708-873711878044-878067890361-890371896105-896110900549-900564908108-908108
PDB 1SGU, Active Site873712-873715878068-878091890372-890382896111-896116900565-900580908109-908109
PDB 1SH9, Alt A, Active Site873716-873719878092-878115890383-890393896117-896122900581-900596908110-908110
PDB 1SH9, Alt B, Active Site873720-873723878116-878139890394-890404896123-896128900597-900612908111-908111
PDB 1SP5, Alt A, Active Site873724-873727878140-878163890405-890415896129-896134900613-900628908112-908112
PDB 1SP5, Alt B, Active Site873728-873731878164-878187890416-890426896135-896140900629-900644908113-908113
PDB 1T3R, Alt A, Active Site873732-873735878188-878211890427-890437896141-896146900645-900660908114-908114
PDB 1T3R, Alt B, Active Site873736-873739878212-878235890438-890448896147-896152900661-900676908115-908115
PDB 1T7I, Alt A, Active Site873740-873743878236-878259890449-890459896153-896158900677-900692908116-908116
PDB 1T7I, Alt B, Active Site873744-873747878260-878283890460-890470896159-896164900693-900708908117-908117
PDB 1T7J, Alt A, Active Site873748-873751878284-878307890471-890481896165-896170900709-900724908118-908118
PDB 1T7J, Alt B, Active Site873752-873755878308-878331890482-890492896171-896176900725-900740908119-908119
PDB 1T7K, Active Site873756-873759878332-878355890493-890503896177-896182900741-900756908120-908120
PDB 1TSQ, Active Site873760-873763878356-878379890504-890514896183-896188900757-900772908121-908121
PDB 1TSU, Active Site873764-873767878380-878403890515-890525896189-896194900773-900788908122-908122
PDB 1U8G, Alt A, Active Site873768-873771878404-878427890526-890536896195-896200900789-900804908123-908123
PDB 1U8G, Alt B, Active Site873772-873775878428-878451890537-890547896201-896206900805-900820908124-908124
PDB 1UPJ, Active Site873776-873779878452-878475890548-890558896207-896212900821-900836908125-908125
PDB 1VIK, Active Site873780-873783878476-878499890559-890569896213-896218900837-900852908126-908126
PDB 1XL5, Active Site873784-873787878500-878523890570-890580896219-896224900853-900868908127-908127
PDB 1YT9, Active Site873788-873791878524-878547890581-890591896225-896230900869-900884908128-908128
PDB 1YTG, Active Site873792-873795878548-878571890592-890602896231-896236900885-900900908129-908129
PDB 1YTH, Active Site873796-873799878572-878595890603-890613896237-896242900901-900916908130-908130
PDB 1Z1H, Alt A, Active Site873800-873803878596-878619890614-890624896243-896248900917-900932908131-908131
PDB 1Z1H, Alt B, Active Site873804-873807878620-878643890625-890635896249-896254900933-900948908132-908132
PDB 1Z1R, Alt A, Active Site873808-873811878644-878667890636-890646896255-896260900949-900964908133-908133
PDB 1Z1R, Alt B, Active Site873812-873815878668-878691890647-890657896261-896266900965-900980908134-908134
PDB 1ZBG, Alt A, Active Site873816-873819878692-878715890658-890668896267-896272900981-900996908135-908135
PDB 1ZBG, Alt B, Active Site873820-873823878716-878739890669-890679896273-896278900997-901012908136-908136
PDB 1ZJ7, Alt A, Active Site873824-873827878740-878763890680-890690896279-896284901013-901028908137-908137
PDB 1ZJ7, Alt B, Active Site873828-873831878764-878787890691-890701896285-896290901029-901044908138-908138
PDB 1ZTZ, Active Site873832-873835878788-878811890702-890712896291-896296901045-901060908139-908139
PDB 2A1E, Alt A, Active Site873836-873839878812-878835890713-890723896297-896302901061-901076908140-908140
PDB 2A1E, Alt B, Active Site873840-873843878836-878859890724-890734896303-896308901077-901092908141-908141
PDB 2AOC, Alt A, Active Site873844-873847878860-878883890735-890745896309-896314901093-901108908142-908142
PDB 2AOC, Alt B, Active Site873848-873851878884-878907890746-890756896315-896320901109-901124908143-908143
PDB 2AOD, Alt A, Active Site873852-873855878908-878931890757-890767896321-896326901125-901140908144-908144
PDB 2AOD, Alt B, Active Site873856-873859878932-878955890768-890778896327-896332901141-901156908145-908145
PDB 2AOE, Alt A, Active Site873860-873863878956-878979890779-890789896333-896338901157-901172908146-908146
PDB 2AOE, Alt B, Active Site873864-873867878980-879003890790-890800896339-896344901173-901188908147-908147
PDB 2AOF, Alt A, Active Site873868-873871879004-879027890801-890811896345-896350901189-901204908148-908148
PDB 2AOF, Alt B, Active Site873872-873875879028-879051890812-890822896351-896356901205-901220908149-908149
PDB 2AOG, Alt A, Active Site873876-873879879052-879075890823-890833896357-896362901221-901236908150-908150
PDB 2AOG, Alt B, Active Site873880-873883879076-879099890834-890844896363-896368901237-901252908151-908151
PDB 2AOH, Alt A, Active Site873884-873887879100-879123890845-890855896369-896374901253-901268908152-908152
PDB 2AOH, Alt B, Active Site873888-873891879124-879147890856-890866896375-896380901269-901284908153-908153
PDB 2AOI, Alt A, Active Site873892-873895879148-879171890867-890877896381-896386901285-901300908154-908154
PDB 2AOI, Alt B, Active Site873896-873899879172-879195890878-890888896387-896392901301-901316908155-908155
PDB 2AOJ, Alt A, Active Site873900-873903879196-879219890889-890899896393-896398901317-901332908156-908156
PDB 2AOJ, Alt B, Active Site873904-873907879220-879243890900-890910896399-896404901333-901348908157-908157
PDB 2AVM, Alt A, Active Site873908-873911879244-879267890911-890921896405-896410901349-901364908158-908158
PDB 2AVM, Alt B, Active Site873912-873915879268-879291890922-890932896411-896416901365-901380908159-908159
PDB 2AVQ, Alt A, Active Site873916-873919879292-879315890933-890943896417-896422901381-901396908160-908160
PDB 2AVQ, Alt B, Active Site873920-873923879316-879339890944-890954896423-896428901397-901412908161-908161
PDB 2AVV, Alt A, Active Site873924-873927879340-879363890955-890965896429-896434901413-901428908162-908162
PDB 2AVV, Alt B, Active Site873928-873931879364-879387890966-890976896435-896440901429-901444908163-908163
PDB 2AZ8, Alt A, Active Site873932-873935879388-879411890977-890987896441-896446901445-901460908164-908164
PDB 2AZ8, Alt B, Active Site873936-873939879412-879435890988-890998896447-896452901461-901476908165-908165
PDB 2AZ9, Alt A, Active Site873940-873943879436-879459890999-891009896453-896458901477-901492908166-908166
PDB 2AZ9, Alt B, Active Site873944-873947879460-879483891010-891020896459-896464901493-901508908167-908167
PDB 2AZB, Alt A, Active Site873948-873951879484-879507891021-891031896465-896470901509-901524908168-908168
PDB 2AZB, Alt B, Active Site873952-873955879508-879531891032-891042896471-896476901525-901540908169-908169
PDB 2AZC, Alt A, Active Site873956-873959879532-879555891043-891053896477-896482901541-901556908170-908170
PDB 2AZC, Alt B, Active Site873960-873963879556-879579891054-891064896483-896488901557-901572908171-908171
PDB 2B7Z, Active Site873964-873967879580-879603891065-891075896489-896494901573-901588908172-908172
PDB 2BB9, Active Site873968-873971879604-879627891076-891086896495-896500901589-901604908173-908173
PDB 2BBB, Active Site873972-873975879628-879651891087-891097896501-896506901605-901620908174-908174
PDB 2BPX, Active Site873976-873979879652-879675891098-891108896507-896512901621-901636908175-908175
PDB 2FDE, Active Site873980-873983879676-879699891109-891119896513-896518901637-901652908176-908176
PDB 2FGU, Alt A, Active Site873984-873987879700-879723891120-891130896519-896524901653-901668908177-908177
PDB 2FGU, Alt B, Active Site873988-873991879724-879747891131-891141896525-896530901669-901684908178-908178
PDB 2FGV, Alt A, Active Site873992-873995879748-879771891142-891152896531-896536901685-901700908179-908179
PDB 2FGV, Alt B, Active Site873996-873999879772-879795891153-891163896537-896542901701-901716908180-908180
PDB 2FNS, Alt A, Active Site874000-874003879796-879819891164-891174896543-896548901717-901732908181-908181
PDB 2FNS, Alt B, Active Site874004-874007879820-879843891175-891185896549-896554901733-901748908182-908182
PDB 2FNT, Alt A, Active Site874008-874011879844-879867891186-891196896555-896560901749-901764908183-908183
PDB 2FNT, Alt B, Active Site874012-874015879868-879891891197-891207896561-896566901765-901780908184-908184
PDB 2IEN, Alt A, Active Site874016-874019879892-879915891208-891218896567-896572901781-901796908185-908185
PDB 2IEN, Alt B, Active Site874020-874023879916-879939891219-891229896573-896578901797-901812908186-908186
PDB 2J9J, Alt A, Active Site874024-874027879940-879963891230-891240896579-896584901813-901828908187-908187
PDB 2J9J, Alt B, Active Site874028-874031879964-879987891241-891251896585-896590901829-901844908188-908188
PDB 2JE4, Alt A, Active Site874032-874035879988-880011891252-891262896591-896596901845-901860908189-908189
PDB 2JE4, Alt B, Active Site874036-874039880012-880035891263-891273896597-896602901861-901876908190-908190
PDB 2NPH, Active Site874040-874043880036-880059891274-891284896603-896608901877-901892908191-908191
PDB 2NXD, Alt A, Active Site874044-874047880060-880083891285-891295896609-896614901893-901908908192-908192
PDB 2NXD, Alt B, Active Site874048-874051880084-880107891296-891306896615-896620901909-901924908193-908193
PDB 2NXL, Alt A, Active Site874052-874055880108-880131891307-891317896621-896626901925-901940908194-908194
PDB 2NXL, Alt B, Active Site874056-874059880132-880155891318-891328896627-896632901941-901956908195-908195
PDB 2NXM, Active Site874060-874063880156-880179891329-891339896633-896638901957-901972908196-908196
PDB 2O4L, Alt A, Active Site874064-874067880180-880203891340-891350896639-896644901973-901988908197-908197
PDB 2O4L, Alt B, Active Site874068-874071880204-880227891351-891361896645-896650901989-902004908198-908198
PDB 2O4N, Active Site874072-874075880228-880251891362-891372896651-896656902005-902020908199-908199
PDB 2O4S, Alt A, Active Site874076-874079880252-880275891373-891383896657-896662902021-902036908200-908200
PDB 2O4S, Alt B, Active Site874080-874083880276-880299891384-891394896663-896668902037-902052908201-908201
PDB 2PQZ, Alt A, Active Site874084-874087880300-880323891395-891405896669-896674902053-902068908202-908202
PDB 2PQZ, Alt B, Active Site874088-874091880324-880347891406-891416896675-896680902069-902084908203-908203
PDB 2PWC, Alt A, Active Site874092-874095880348-880371891417-891427896681-896686902085-902100908204-908204
PDB 2PWC, Alt B, Active Site874096-874099880372-880395891428-891438896687-896692902101-902116908205-908205
PDB 2PWR, Alt A, Active Site874100-874103880396-880419891439-891449896693-896698902117-902132908206-908206
PDB 2PWR, Alt B, Active Site874104-874107880420-880443891450-891460896699-896704902133-902148908207-908207
PDB 2Q3K, Alt A, Active Site874108-874111880444-880467891461-891471896705-896710902149-902164908208-908208
PDB 2Q3K, Alt B, Active Site874112-874115880468-880491891472-891482896711-896716902165-902180908209-908209
PDB 2QAK, Alt A, Active Site874116-874119880492-880515891483-891493896717-896722902181-902196908210-908210
PDB 2QAK, Alt B, Active Site874120-874123880516-880539891494-891504896723-896728902197-902212908211-908211
PDB 2QCI, Alt A, Active Site874124-874127880540-880563891505-891515896729-896734902213-902228908212-908212
PDB 2QCI, Alt B, Active Site874128-874131880564-880587891516-891526896735-896740902229-902244908213-908213
PDB 2QD6, Alt A, Active Site874132-874135880588-880611891527-891537896741-896746902245-902260908214-908214
PDB 2QD6, Alt B, Active Site874136-874139880612-880635891538-891548896747-896752902261-902276908215-908215
PDB 2QD7, Alt A, Active Site874140-874143880636-880659891549-891559896753-896758902277-902292908216-908216
PDB 2QD7, Alt B, Active Site874144-874147880660-880683891560-891570896759-896764902293-902308908217-908217
PDB 2QD8, Alt A, Active Site874148-874151880684-880707891571-891581896765-896770902309-902324908218-908218
PDB 2QD8, Alt B, Active Site874152-874155880708-880731891582-891592896771-896776902325-902340908219-908219
PDB 2QHY, Alt A, Active Site874156-874159880732-880755891593-891603896777-896782902341-902356908220-908220
PDB 2QHY, Alt B, Active Site874160-874163880756-880779891604-891614896783-896788902357-902372908221-908221
PDB 2QHZ, Alt A, Active Site874164-874167880780-880803891615-891625896789-896794902373-902388908222-908222
PDB 2QHZ, Alt B, Active Site874168-874171880804-880827891626-891636896795-896800902389-902404908223-908223
PDB 2QI0, Alt A, Active Site874172-874175880828-880851891637-891647896801-896806902405-902420908224-908224
PDB 2QI0, Alt B, Active Site874176-874179880852-880875891648-891658896807-896812902421-902436908225-908225
PDB 2QI1, Alt A, Active Site874180-874183880876-880899891659-891669896813-896818902437-902452908226-908226
PDB 2QI1, Alt B, Active Site874184-874187880900-880923891670-891680896819-896824902453-902468908227-908227
PDB 2QI3, Alt A, Active Site874188-874191880924-880947891681-891691896825-896830902469-902484908228-908228
PDB 2QI3, Alt B, Active Site874192-874195880948-880971891692-891702896831-896836902485-902500908229-908229
PDB 2QI4, Alt A, Active Site874196-874199880972-880995891703-891713896837-896842902501-902516908230-908230
PDB 2QI4, Alt B, Active Site874200-874203880996-881019891714-891724896843-896848902517-902532908231-908231
PDB 2QI5, Alt A, Active Site874204-874207881020-881043891725-891735896849-896854902533-902548908232-908232
PDB 2QI5, Alt B, Active Site874208-874211881044-881067891736-891746896855-896860902549-902564908233-908233
PDB 2QI6, Alt A, Active Site874212-874215881068-881091891747-891757896861-896866902565-902580908234-908234
PDB 2QI6, Alt B, Active Site874216-874219881092-881115891758-891768896867-896872902581-902596908235-908235
PDB 2QI7, Alt A, Active Site874220-874223881116-881139891769-891779896873-896878902597-902612908236-908236
PDB 2QI7, Alt B, Active Site874224-874227881140-881163891780-891790896879-896884902613-902628908237-908237
PDB 2QNN, Alt A, Active Site874228-874231881164-881187891791-891801896885-896890902629-902644908238-908238
PDB 2QNN, Alt B, Active Site874232-874235881188-881211891802-891812896891-896896902645-902660908239-908239
PDB 2QNP, Active Site874236-874239881212-881235891813-891823896897-896902902661-902676908240-908240
PDB 2QNQ, Active Site874240-874243881236-881259891824-891834896903-896908902677-902692908241-908241
PDB 2R38, Active Site874244-874247881260-881283891835-891845896909-896914902693-902708908242-908242
PDB 2R3T, Active Site874248-874251881284-881307891846-891856896915-896920902709-902724908243-908243
PDB 2R3W, Active Site874252-874255881308-881331891857-891867896921-896926902725-902740908244-908244
PDB 2R43, Alt A, Active Site874256-874259881332-881355891868-891878896927-896932902741-902756908245-908245
PDB 2R43, Alt B, Active Site874260-874263881356-881379891879-891889896933-896938902757-902772908246-908246
PDB 2R5P, Active Site874264-874267881380-881403891890-891900896939-896944902773-902788908247-908247
PDB 2R5Q, Active Site874268-874271881404-881427891901-891911896945-896950902789-902804908248-908248
PDB 2R8N, Active Site874272-874275881428-881451891912-891922896951-896956902805-902820908249-908249
PDB 2UPJ, Active Site874276-874279881452-881475891923-891933896957-896962902821-902836908250-908250
PDB 2UY0, Active Site874280-874283881476-881499891934-891944896963-896968902837-902852908251-908251
PDB 2WKZ, Active Site874284-874287881500-881523891945-891955896969-896974902853-902868908252-908252
PDB 2WL0, Active Site874288-874291881524-881547891956-891966896975-896980902869-902884908253-908253
PDB 2XYE, Active Site874292-874295881548-881571891967-891977896981-896986902885-902900908254-908254
PDB 2XYF, Active Site874296-874299881572-881595891978-891988896987-896992902901-902916908255-908255
PDB 2Z4O, Alt A, Active Site874300-874303881596-881619891989-891999896993-896998902917-902932908256-908256
PDB 2Z4O, Alt B, Active Site874304-874307881620-881643892000-892010896999-897004902933-902948908257-908257
PDB 2Z54, Alt A, Active Site874308-874311881644-881667892011-892021897005-897010902949-902964908258-908258
PDB 2Z54, Alt B, Active Site874312-874315881668-881691892022-892032897011-897016902965-902980908259-908259
PDB 2ZGA, Active Site874316-874319881692-881715892033-892043897017-897022902981-902996908260-908260
PDB 2ZYE, Alt A, Active Site874320-874323881716-881739892044-892054897023-897028902997-903012908261-908261
PDB 2ZYE, Alt B, Active Site874324-874327881740-881763892055-892065897029-897034903013-903028908262-908262
PDB 3A2O, Alt A, Active Site874328-874331881764-881787892066-892076897035-897040903029-903044908263-908263
PDB 3A2O, Alt B, Active Site874332-874335881788-881811892077-892087897041-897046903045-903060908264-908264
PDB 3B7V, Alt A, Active Site874336-874339881812-881835892088-892098897047-897052903061-903076908265-908265
PDB 3B7V, Alt B, Active Site874340-874343881836-881859892099-892109897053-897058903077-903092908266-908266
PDB 3B80, Alt A, Active Site874344-874347881860-881883892110-892120897059-897064903093-903108908267-908267
PDB 3B80, Alt B, Active Site874348-874351881884-881907892121-892131897065-897070903109-903124908268-908268
PDB 3BC4, Alt A, Active Site874352-874355881908-881931892132-892142897071-897076903125-903140908269-908269
PDB 3BC4, Alt B, Active Site874356-874359881932-881955892143-892153897077-897082903141-903156908270-908270
PDB 3BGB, Active Site874360-874363881956-881979892154-892164897083-897088903157-903172908271-908271
PDB 3BGC, Active Site874364-874367881980-882003892165-892175897089-897094903173-903188908272-908272
PDB 3BHE, Active Site874368-874371882004-882027892176-892186897095-897100903189-903204908273-908273
PDB 3BVA, Alt A, Active Site874372-874375882028-882051892187-892197897101-897106903205-903220908274-908274
PDB 3BVA, Alt B, Active Site874376-874379882052-882075892198-892208897107-897112903221-903236908275-908275
PDB 3BVB, Alt A, Active Site874380-874383882076-882099892209-892219897113-897118903237-903252908276-908276
PDB 3BVB, Alt B, Active Site874384-874387882100-882123892220-892230897119-897124903253-903268908277-908277
PDB 3BXR, Alt A, Active Site874388-874391882124-882147892231-892241897125-897130903269-903284908278-908278
PDB 3BXR, Alt B, Active Site874392-874395882148-882171892242-892252897131-897136903285-903300908279-908279
PDB 3BXS, Alt A, Active Site874396-874399882172-882195892253-892263897137-897142903301-903316908280-908280
PDB 3BXS, Alt B, Active Site874400-874403882196-882219892264-892274897143-897148903317-903332908281-908281
PDB 3CKT, Alt A, Active Site874404-874407882220-882243892275-892285897149-897154903333-903348908282-908282
PDB 3CKT, Alt B, Active Site874408-874411882244-882267892286-892296897155-897160903349-903364908283-908283
PDB 3CYW, Alt A, Active Site874412-874415882268-882291892297-892307897161-897166903365-903380908284-908284
PDB 3CYW, Alt B, Active Site874416-874419882292-882315892308-892318897167-897172903381-903396908285-908285
PDB 3CYX, Alt A, Active Site874420-874423882316-882339892319-892329897173-897178903397-903412908286-908286
PDB 3CYX, Alt B, Active Site874424-874427882340-882363892330-892340897179-897184903413-903428908287-908287
PDB 3D1Y, Alt A, Active Site874428-874431882364-882387892341-892351897185-897190903429-903444908288-908288
PDB 3D1Y, Alt B, Active Site874432-874435882388-882411892352-892362897191-897196903445-903460908289-908289
PDB 3D1Z, Alt A, Active Site874436-874439882412-882435892363-892373897197-897202903461-903476908290-908290
PDB 3D1Z, Alt B, Active Site874440-874443882436-882459892374-892384897203-897208903477-903492908291-908291
PDB 3D20, Alt A, Active Site874444-874447882460-882483892385-892395897209-897214903493-903508908292-908292
PDB 3D20, Alt B, Active Site874448-874451882484-882507892396-892406897215-897220903509-903524908293-908293
PDB 3DJK, Alt A, Active Site874452-874455882508-882531892407-892417897221-897226903525-903540908294-908294
PDB 3DJK, Alt B, Active Site874456-874459882532-882555892418-892428897227-897232903541-903556908295-908295
PDB 3DK1, Alt A, Active Site874460-874463882556-882579892429-892439897233-897238903557-903572908296-908296
PDB 3DK1, Alt B, Active Site874464-874467882580-882603892440-892450897239-897244903573-903588908297-908297
PDB 3DOX, Active Site874468-874471882604-882627892451-892461897245-897250903589-903604908298-908298
PDB 3EKP, Alt A, Active Site874472-874475882628-882651892462-892472897251-897256903605-903620908299-908299
PDB 3EKP, Alt B, Active Site874476-874479882652-882675892473-892483897257-897262903621-903636908300-908300
PDB 3EKQ, Alt A, Active Site874480-874483882676-882699892484-892494897263-897268903637-903652908301-908301
PDB 3EKQ, Alt B, Active Site874484-874487882700-882723892495-892505897269-897274903653-903668908302-908302
PDB 3EKT, Alt A, Active Site874488-874491882724-882747892506-892516897275-897280903669-903684908303-908303
PDB 3EKT, Alt B, Active Site874492-874495882748-882771892517-892527897281-897286903685-903700908304-908304
PDB 3EKV, Alt A, Active Site874496-874499882772-882795892528-892538897287-897292903701-903716908305-908305
PDB 3EKV, Alt B, Active Site874500-874503882796-882819892539-892549897293-897298903717-903732908306-908306
PDB 3EKW, Alt A, Active Site874504-874507882820-882843892550-892560897299-897304903733-903748908307-908307
PDB 3EKW, Alt B, Active Site874508-874511882844-882867892561-892571897305-897310903749-903764908308-908308
PDB 3EKX, Alt A, Active Site874512-874515882868-882891892572-892582897311-897316903765-903780908309-908309
PDB 3EKX, Alt B, Active Site874516-874519882892-882915892583-892593897317-897322903781-903796908310-908310
PDB 3EKY, Alt A, Active Site874520-874523882916-882939892594-892604897323-897328903797-903812908311-908311
PDB 3EKY, Alt B, Active Site874524-874527882940-882963892605-892615897329-897334903813-903828908312-908312
PDB 3EL0, Alt A, Active Site874528-874531882964-882987892616-892626897335-897340903829-903844908313-908313
PDB 3EL0, Alt B, Active Site874532-874535882988-883011892627-892637897341-897346903845-903860908314-908314
PDB 3EL1, Alt A, Active Site874536-874539883012-883035892638-892648897347-897352903861-903876908315-908315
PDB 3EL1, Alt B, Active Site874540-874543883036-883059892649-892659897353-897358903877-903892908316-908316
PDB 3EL4, Alt A, Active Site874544-874547883060-883083892660-892670897359-897364903893-903908908317-908317
PDB 3EL4, Alt B, Active Site874548-874551883084-883107892671-892681897365-897370903909-903924908318-908318
PDB 3EL5, Alt A, Active Site874552-874555883108-883131892682-892692897371-897376903925-903940908319-908319
PDB 3EL5, Alt B, Active Site874556-874559883132-883155892693-892703897377-897382903941-903956908320-908320
PDB 3EL9, Active Site874560-874563883156-883179892704-892714897383-897388903957-903972908321-908321
PDB 3EM3, Alt A, Active Site874564-874567883180-883203892715-892725897389-897394903973-903988908322-908322
PDB 3EM3, Alt B, Active Site874568-874571883204-883227892726-892736897395-897400903989-904004908323-908323
PDB 3EM4, Active Site874572-874575883228-883251892737-892747897401-897406904005-904020908324-908324
PDB 3EM6, Alt A, Active Site874576-874579883252-883275892748-892758897407-897412904021-904036908325-908325
PDB 3EM6, Alt B, Active Site874580-874583883276-883299892759-892769897413-897418904037-904052908326-908326
PDB 3FSM, Active Site874584-874587883300-883323892770-892780897419-897424904053-904068908327-908327
PDB 3FX5, Alt A, Active Site874588-874591883324-883347892781-892791897425-897430904069-904084908328-908328
PDB 3FX5, Alt B, Active Site874592-874595883348-883371892792-892802897431-897436904085-904100908329-908329
PDB 3GGA, Active Site874596-874599883372-883395892803-892813897437-897442904101-904116908330-908330
PDB 3GGU, Alt A, Active Site874600-874603883396-883419892814-892824897443-897448904117-904132908331-908331
PDB 3GGU, Alt B, Active Site874604-874607883420-883443892825-892835897449-897454904133-904148908332-908332
PDB 3GGX, Active Site874608-874611883444-883467892836-892846897455-897460904149-904164908333-908333
PDB 3GI0, Active Site874612-874615883468-883491892847-892857897461-897466904165-904180908334-908334
PDB 3GI4, Alt A, Active Site874616-874619883492-883515892858-892868897467-897472904181-904196908335-908335
PDB 3GI4, Alt B, Active Site874620-874623883516-883539892869-892879897473-897478904197-904212908336-908336
PDB 3GI5, Alt A, Active Site874624-874627883540-883563892880-892890897479-897484904213-904228908337-908337
PDB 3GI5, Alt B, Active Site874628-874631883564-883587892891-892901897485-897490904229-904244908338-908338
PDB 3GI6, Alt A, Active Site874632-874635883588-883611892902-892912897491-897496904245-904260908339-908339
PDB 3GI6, Alt B, Active Site874636-874639883612-883635892913-892923897497-897502904261-904276908340-908340
PDB 3H5B, Alt A, Active Site874640-874643883636-883659892924-892934897503-897508904277-904292908341-908341
PDB 3H5B, Alt B, Active Site874644-874647883660-883683892935-892945897509-897514904293-904308908342-908342
PDB 3HLO, Active Site874648-874651883684-883707892946-892956897515-897520904309-904324908343-908343
PDB 3I6O, Alt A, Active Site874652-874655883708-883731892957-892967897521-897526904325-904340908344-908344
PDB 3I6O, Alt B, Active Site874656-874659883732-883755892968-892978897527-897532904341-904356908345-908345
PDB 3I8W, Alt A, Active Site874660-874663883756-883779892979-892989897533-897538904357-904372908346-908346
PDB 3I8W, Alt B, Active Site874664-874667883780-883803892990-893000897539-897544904373-904388908347-908347
PDB 3IAW, Alt A, Active Site874668-874671883804-883827893001-893011897545-897550904389-904404908348-908348
PDB 3IAW, Alt B, Active Site874672-874675883828-883851893012-893022897551-897556904405-904420908349-908349
PDB 3JVW, Alt A, Active Site874676-874679883852-883875893023-893033897557-897562904421-904436908350-908350
PDB 3JVW, Alt B, Active Site874680-874683883876-883899893034-893044897563-897568904437-904452908351-908351
PDB 3JVY, Alt A, Active Site874684-874687883900-883923893045-893055897569-897574904453-904468908352-908352
PDB 3JVY, Alt B, Active Site874688-874691883924-883947893056-893066897575-897580904469-904484908353-908353
PDB 3JW2, Alt A, Active Site874692-874695883948-883971893067-893077897581-897586904485-904500908354-908354
PDB 3JW2, Alt B, Active Site874696-874699883972-883995893078-893088897587-897592904501-904516908355-908355
PDB 3KA2, Alt A, Active Site874700-874703883996-884019893089-893099897593-897598904517-904532908356-908356
PDB 3KA2, Alt B, Active Site874704-874707884020-884043893100-893110897599-897604904533-904548908357-908357
PDB 3KDB, Alt A, Active Site874708-874711884044-884067893111-893121897605-897610904549-904564908358-908358
PDB 3KDB, Alt B, Active Site874712-874715884068-884091893122-893132897611-897616904565-904580908359-908359
PDB 3KDC, Alt A, Active Site874716-874719884092-884115893133-893143897617-897622904581-904596908360-908360
PDB 3KDC, Alt B, Active Site874720-874723884116-884139893144-893154897623-897628904597-904612908361-908361
PDB 3KDD, Alt A, Active Site874724-874727884140-884163893155-893165897629-897634904613-904628908362-908362
PDB 3KDD, Alt B, Active Site874728-874731884164-884187893166-893176897635-897640904629-904644908363-908363
PDB 3KFP, Active Site874732-874735884188-884211893177-893187897641-897646904645-904660908364-908364
PDB 3KFR, Active Site874736-874739884212-884235893188-893198897647-897652904661-904676908365-908365
PDB 3KFS, Active Site874740-874743884236-884259893199-893209897653-897658904677-904692908366-908366
PDB 3KT2, Alt A, Active Site874744-874747884260-884283893210-893220897659-897664904693-904708908367-908367
PDB 3KT2, Alt B, Active Site874748-874751884284-884307893221-893231897665-897670904709-904724908368-908368
PDB 3KT5, Alt A, Active Site874752-874755884308-884331893232-893242897671-897676904725-904740908369-908369
PDB 3KT5, Alt B, Active Site874756-874759884332-884355893243-893253897677-897682904741-904756908370-908370
PDB 3LZS, Active Site874760-874763884356-884379893254-893264897683-897688904757-904772908371-908371
PDB 3LZU, Active Site874764-874767884380-884403893265-893275897689-897694904773-904788908372-908372
PDB 3MXD, Alt A, Active Site874768-874771884404-884427893276-893286897695-897700904789-904804908373-908373
PDB 3MXD, Alt B, Active Site874772-874775884428-884451893287-893297897701-897706904805-904820908374-908374
PDB 3MXE, Alt A, Active Site874776-874779884452-884475893298-893308897707-897712904821-904836908375-908375
PDB 3MXE, Alt B, Active Site874780-874783884476-884499893309-893319897713-897718904837-904852908376-908376
PDB 3NLS, Alt A, Active Site874784-874787884500-884523893320-893330897719-897724904853-904868908377-908377
PDB 3NLS, Alt B, Active Site874788-874791884524-884547893331-893341897725-897730904869-904884908378-908378
PDB 3NU3, Alt A, Active Site874792-874795884548-884571893342-893352897731-897736904885-904900908379-908379
PDB 3NU3, Alt B, Active Site874796-874799884572-884595893353-893363897737-897742904901-904916908380-908380
PDB 3NU4, Alt A, Active Site874800-874803884596-884619893364-893374897743-897748904917-904932908381-908381
PDB 3NU4, Alt B, Active Site874804-874807884620-884643893375-893385897749-897754904933-904948908382-908382
PDB 3NU5, Alt A, Active Site874808-874811884644-884667893386-893396897755-897760904949-904964908383-908383
PDB 3NU5, Alt B, Active Site874812-874815884668-884691893397-893407897761-897766904965-904980908384-908384
PDB 3NU6, Alt A, Active Site874816-874819884692-884715893408-893418897767-897772904981-904996908385-908385
PDB 3NU6, Alt B, Active Site874820-874823884716-884739893419-893429897773-897778904997-905012908386-908386
PDB 3NU9, Alt A, Active Site874824-874827884740-884763893430-893440897779-897784905013-905028908387-908387
PDB 3NU9, Alt B, Active Site874828-874831884764-884787893441-893451897785-897790905029-905044908388-908388
PDB 3NUJ, Alt A, Active Site874832-874835884788-884811893452-893462897791-897796905045-905060908389-908389
PDB 3NUJ, Alt B, Active Site874836-874839884812-884835893463-893473897797-897802905061-905076908390-908390
PDB 3NUO, Alt A, Active Site874840-874843884836-884859893474-893484897803-897808905077-905092908391-908391
PDB 3NUO, Alt B, Active Site874844-874847884860-884883893485-893495897809-897814905093-905108908392-908392
PDB 3NXN, Active Site874848-874851884884-884907893496-893506897815-897820905109-905124908393-908393
PDB 3NYG, Active Site874852-874855884908-884931893507-893517897821-897826905125-905140908394-908394
PDB 3O9F, Alt A, Active Site874856-874859884932-884955893518-893528897827-897832905141-905156908395-908395
PDB 3O9F, Alt B, Active Site874860-874863884956-884979893529-893539897833-897838905157-905172908396-908396
PDB 3O9G, Alt A, Active Site874864-874867884980-885003893540-893550897839-897844905173-905188908397-908397
PDB 3O9G, Alt B, Active Site874868-874871885004-885027893551-893561897845-897850905189-905204908398-908398
PDB 3O9H, Alt A, Active Site874872-874875885028-885051893562-893572897851-897856905205-905220908399-908399
PDB 3O9H, Alt B, Active Site874876-874879885052-885075893573-893583897857-897862905221-905236908400-908400
PDB 3O9I, Alt A, Active Site874880-874883885076-885099893584-893594897863-897868905237-905252908401-908401
PDB 3O9I, Alt B, Active Site874884-874887885100-885123893595-893605897869-897874905253-905268908402-908402
PDB 3OK9, Alt A, Active Site874888-874891885124-885147893606-893616897875-897880905269-905284908403-908403
PDB 3OK9, Alt B, Active Site874892-874895885148-885171893617-893627897881-897886905285-905300908404-908404
PDB 3OQ7, Active Site874896-874899885172-885195893628-893638897887-897892905301-905316908405-908405
PDB 3OQA, Active Site874900-874903885196-885219893639-893649897893-897898905317-905332908406-908406
PDB 3OQD, Active Site874904-874907885220-885243893650-893660897899-897904905333-905348908407-908407
PDB 3OTS, Active Site874908-874911885244-885267893661-893671897905-897910905349-905364908408-908408
PDB 3OTY, Active Site874912-874915885268-885291893672-893682897911-897916905365-905380908409-908409
PDB 3OU1, Active Site874916-874919885292-885315893683-893693897917-897922905381-905396908410-908410
PDB 3OU3, Active Site874920-874923885316-885339893694-893704897923-897928905397-905412908411-908411
PDB 3OU4, Active Site874924-874927885340-885363893705-893715897929-897934905413-905428908412-908412
PDB 3OUA, Active Site874928-874931885364-885387893716-893726897935-897940905429-905444908413-908413
PDB 3OUB, Active Site874932-874935885388-885411893727-893737897941-897946905445-905460908414-908414
PDB 3OUC, Active Site874936-874939885412-885435893738-893748897947-897952905461-905476908415-908415
PDB 3OUD, Active Site874940-874943885436-885459893749-893759897953-897958905477-905492908416-908416
PDB 3OXV, Alt A, Active Site874944-874947885460-885483893760-893770897959-897964905493-905508908417-908417
PDB 3OXV, Alt B, Active Site874948-874951885484-885507893771-893781897965-897970905509-905524908418-908418
PDB 3OXW, Alt A, Active Site874952-874955885508-885531893782-893792897971-897976905525-905540908419-908419
PDB 3OXW, Alt B, Active Site874956-874959885532-885555893793-893803897977-897982905541-905556908420-908420
PDB 3OXX, Alt A, Active Site874960-874963885556-885579893804-893814897983-897988905557-905572908421-908421
PDB 3OXX, Alt B, Active Site874964-874967885580-885603893815-893825897989-897994905573-905588908422-908422
PDB 3OY4, Alt A, Active Site874968-874971885604-885627893826-893836897995-898000905589-905604908423-908423
PDB 3OY4, Alt B, Active Site874972-874975885628-885651893837-893847898001-898006905605-905620908424-908424
PDB 3PJ6, Alt A, Active Site874976-874979885652-885675893848-893858898007-898012905621-905636908425-908425
PDB 3PJ6, Alt B, Active Site874980-874983885676-885699893859-893869898013-898018905637-905652908426-908426
PDB 3PWM, Alt A, Active Site874984-874987885700-885723893870-893880898019-898024905653-905668908427-908427
PDB 3PWM, Alt B, Active Site874988-874991885724-885747893881-893891898025-898030905669-905684908428-908428
PDB 3PWR, Alt A, Active Site874992-874995885748-885771893892-893902898031-898036905685-905700908429-908429
PDB 3PWR, Alt B, Active Site874996-874999885772-885795893903-893913898037-898042905701-905716908430-908430
PDB 3QAA, Alt A, Active Site875000-875003885796-885819893914-893924898043-898048905717-905732908431-908431
PDB 3QAA, Alt B, Active Site875004-875007885820-885843893925-893935898049-898054905733-905748908432-908432
PDB 3QBF, Alt A, Active Site875008-875011885844-885867893936-893946898055-898060905749-905764908433-908433
PDB 3QBF, Alt B, Active Site875012-875015885868-885891893947-893957898061-898066905765-905780908434-908434
PDB 3QIH, Alt A, Active Site875016-875019885892-885915893958-893968898067-898072905781-905796908435-908435
PDB 3QIH, Alt B, Active Site875020-875023885916-885939893969-893979898073-898078905797-905812908436-908436
PDB 3QN8, Alt A, Active Site875024-875027885940-885963893980-893990898079-898084905813-905828908437-908437
PDB 3QN8, Alt B, Active Site875028-875031885964-885987893991-894001898085-898090905829-905844908438-908438
PDB 3QP0, Alt A, Active Site875032-875035885988-886011894002-894012898091-898096905845-905860908439-908439
PDB 3QP0, Alt B, Active Site875036-875039886012-886035894013-894023898097-898102905861-905876908440-908440
PDB 3QPJ, Alt A, Active Site875040-875043886036-886059894024-894034898103-898108905877-905892908441-908441
PDB 3QPJ, Alt B, Active Site875044-875047886060-886083894035-894045898109-898114905893-905908908442-908442
PDB 3QRM, Alt A, Active Site875048-875051886084-886107894046-894056898115-898120905909-905924908443-908443
PDB 3QRM, Alt B, Active Site875052-875055886108-886131894057-894067898121-898126905925-905940908444-908444
PDB 3QRO, Alt A, Active Site875056-875059886132-886155894068-894078898127-898132905941-905956908445-908445
PDB 3QRO, Alt B, Active Site875060-875063886156-886179894079-894089898133-898138905957-905972908446-908446
PDB 3QRS, Alt A, Active Site875064-875067886180-886203894090-894100898139-898144905973-905988908447-908447
PDB 3QRS, Alt B, Active Site875068-875071886204-886227894101-894111898145-898150905989-906004908448-908448
PDB 3R4B, Alt A, Active Site875072-875075886228-886251894112-894122898151-898156906005-906020908449-908449
PDB 3R4B, Alt B, Active Site875076-875079886252-886275894123-894133898157-898162906021-906036908450-908450
PDB 3ST5, Alt A, Active Site875080-875083886276-886299894134-894144898163-898168906037-906052908451-908451
PDB 3ST5, Alt B, Active Site875084-875087886300-886323894145-894155898169-898174906053-906068908452-908452
PDB 3T11, Alt A, Active Site875088-875091886324-886347894156-894166898175-898180906069-906084908453-908453
PDB 3T11, Alt B, Active Site875092-875095886348-886371894167-894177898181-898186906085-906100908454-908454
PDB 3T3C, Alt A, Active Site875096-875099886372-886395894178-894188898187-898192906101-906116908455-908455
PDB 3T3C, Alt B, Active Site875100-875103886396-886419894189-894199898193-898198906117-906132908456-908456
PDB 3TH9, Alt A, Active Site875104-875107886420-886443894200-894210898199-898204906133-906148908457-908457
PDB 3TH9, Alt B, Active Site875108-875111886444-886467894211-894221898205-898210906149-906164908458-908458
PDB 3TKG, Alt A, Active Site875112-875115886468-886491894222-894232898211-898216906165-906180908459-908459
PDB 3TKG, Alt B, Active Site875116-875119886492-886515894233-894243898217-898222906181-906196908460-908460
PDB 3TKW, Alt A, Active Site875120-875123886516-886539894244-894254898223-898228906197-906212908461-908461
PDB 3TKW, Alt B, Active Site875124-875127886540-886563894255-894265898229-898234906213-906228908462-908462
PDB 3TL9, Alt A, Active Site875128-875131886564-886587894266-894276898235-898240906229-906244908463-908463
PDB 3TL9, Alt B, Active Site875132-875135886588-886611894277-894287898241-898246906245-906260908464-908464
PDB 3TLH, Alt A, Active Site875136-875139886612-886635894288-894298898247-898252906261-906276908465-908465
PDB 3TLH, Alt B, Active Site875140-875143886636-886659894299-894309898253-898258906277-906292908466-908466
PDB 3TOF, Alt A, Active Site875144-875147886660-886683894310-894320898259-898264906293-906308908467-908467
PDB 3TOF, Alt B, Active Site875148-875151886684-886707894321-894331898265-898270906309-906324908468-908468
PDB 3TOG, Alt A, Active Site875152-875155886708-886731894332-894342898271-898276906325-906340908469-908469
PDB 3TOG, Alt B, Active Site875156-875159886732-886755894343-894353898277-898282906341-906356908470-908470
PDB 3TTP, Alt A, Active Site875160-875163886756-886779894354-894364898283-898288906357-906372908471-908471
PDB 3TTP, Alt B, Active Site875164-875167886780-886803894365-894375898289-898294906373-906388908472-908472
PDB 3U7S, Alt A, Active Site875168-875171886804-886827894376-894386898295-898300906389-906404908473-908473
PDB 3U7S, Alt B, Active Site875172-875175886828-886851894387-894397898301-898306906405-906420908474-908474
PDB 3UCB, Alt A, Active Site875176-875179886852-886875894398-894408898307-898312906421-906436908475-908475
PDB 3UCB, Alt B, Active Site875180-875183886876-886899894409-894419898313-898318906437-906452908476-908476
PDB 3UF3, Alt A, Active Site875184-875187886900-886923894420-894430898319-898324906453-906468908477-908477
PDB 3UF3, Alt B, Active Site875188-875191886924-886947894431-894441898325-898330906469-906484908478-908478
PDB 3UFN, Alt A, Active Site875192-875195886948-886971894442-894452898331-898336906485-906500908479-908479
PDB 3UFN, Alt B, Active Site875196-875199886972-886995894453-894463898337-898342906501-906516908480-908480
PDB 3UHL, Alt A, Active Site875200-875203886996-887019894464-894474898343-898348906517-906532908481-908481
PDB 3UHL, Alt B, Active Site875204-875207887020-887043894475-894485898349-898354906533-906548908482-908482
PDB 3VF5, Alt A, Active Site875208-875211887044-887067894486-894496898355-898360906549-906564908483-908483
PDB 3VF5, Alt B, Active Site875212-875215887068-887091894497-894507898361-898366906565-906580908484-908484
PDB 3VF7, Alt A, Active Site875216-875219887092-887115894508-894518898367-898372906581-906596908485-908485
PDB 3VF7, Alt B, Active Site875220-875223887116-887139894519-894529898373-898378906597-906612908486-908486
PDB 3VFA, Alt A, Active Site875224-875227887140-887163894530-894540898379-898384906613-906628908487-908487
PDB 3VFA, Alt B, Active Site875228-875231887164-887187894541-894551898385-898390906629-906644908488-908488
PDB 3VFB, Alt A, Active Site875232-875235887188-887211894552-894562898391-898396906645-906660908489-908489
PDB 3VFB, Alt B, Active Site875236-875239887212-887235894563-894573898397-898402906661-906676908490-908490
PDB 3ZPS, Alt A, Active Site875240-875243887236-887259894574-894584898403-898408906677-906692908491-908491
PDB 3ZPS, Alt B, Active Site875244-875247887260-887283894585-894595898409-898414906693-906708908492-908492
PDB 3ZPT, Alt A, Active Site875248-875251887284-887307894596-894606898415-898420906709-906724908493-908493
PDB 3ZPT, Alt B, Active Site875252-875255887308-887331894607-894617898421-898426906725-906740908494-908494
PDB 3ZPU, Alt A, Active Site875256-875259887332-887355894618-894628898427-898432906741-906756908495-908495
PDB 3ZPU, Alt B, Active Site875260-875263887356-887379894629-894639898433-898438906757-906772908496-908496
PDB 4A6B, Active Site875264-875267887380-887403894640-894650898439-898444906773-906788908497-908497
PDB 4A6C, Active Site875268-875271887404-887427894651-894661898445-898450906789-906804908498-908498
PDB 4DFG, Alt A, Active Site875272-875275887428-887451894662-894672898451-898456906805-906820908499-908499
PDB 4DFG, Alt B, Active Site875276-875279887452-887475894673-894683898457-898462906821-906836908500-908500
PDB 4DQB, Alt A, Active Site875280-875283887476-887499894684-894694898463-898468906837-906852908501-908501
PDB 4DQB, Alt B, Active Site875284-875287887500-887523894695-894705898469-898474906853-906868908502-908502
PDB 4DQC, Alt A, Active Site875288-875291887524-887547894706-894716898475-898480906869-906884908503-908503
PDB 4DQC, Alt B, Active Site875292-875295887548-887571894717-894727898481-898486906885-906900908504-908504
PDB 4DQE, Alt A, Active Site875296-875299887572-887595894728-894738898487-898492906901-906916908505-908505
PDB 4DQE, Alt B, Active Site875300-875303887596-887619894739-894749898493-898498906917-906932908506-908506
PDB 4DQF, Alt A, Active Site875304-875307887620-887643894750-894760898499-898504906933-906948908507-908507
PDB 4DQF, Alt B, Active Site875308-875311887644-887667894761-894771898505-898510906949-906964908508-908508
PDB 4DQG, Active Site875312-875315887668-887691894772-894782898511-898516906965-906980908509-908509
PDB 4DQH, Alt A, Active Site875316-875319887692-887715894783-894793898517-898522906981-906996908510-908510
PDB 4DQH, Alt B, Active Site875320-875323887716-887739894794-894804898523-898528906997-907012908511-908511
PDB 4E43, Alt A, Active Site875324-875327887740-887763894805-894815898529-898534907013-907028908512-908512
PDB 4E43, Alt B, Active Site875328-875331887764-887787894816-894826898535-898540907029-907044908513-908513
PDB 4EJ8, Alt A, Active Site875332-875335887788-887811894827-894837898541-898546907045-907060908514-908514
PDB 4EJ8, Alt B, Active Site875336-875339887812-887835894838-894848898547-898552907061-907076908515-908515
PDB 4EJD, Alt A, Active Site875340-875343887836-887859894849-894859898553-898558907077-907092908516-908516
PDB 4EJD, Alt B, Active Site875344-875347887860-887883894860-894870898559-898564907093-907108908517-908517
PDB 4EJK, Alt A, Active Site875348-875351887884-887907894871-894881898565-898570907109-907124908518-908518
PDB 4EJK, Alt B, Active Site875352-875355887908-887931894882-894892898571-898576907125-907140908519-908519
PDB 4EJL, Alt A, Active Site875356-875359887932-887955894893-894903898577-898582907141-907156908520-908520
PDB 4EJL, Alt B, Active Site875360-875363887956-887979894904-894914898583-898588907157-907172908521-908521
PDB 4EP3, Alt A, Active Site875364-875367887980-888003894915-894925898589-898594907173-907188908522-908522
PDB 4EP3, Alt B, Active Site875368-875371888004-888027894926-894936898595-898600907189-907204908523-908523
PDB 4EPJ, Alt A, Active Site875372-875375888028-888051894937-894947898601-898606907205-907220908524-908524
PDB 4EPJ, Alt B, Active Site875376-875379888052-888075894948-894958898607-898612907221-907236908525-908525
PDB 4EQ0, Alt A, Active Site875380-875383888076-888099894959-894969898613-898618907237-907252908526-908526
PDB 4EQ0, Alt B, Active Site875384-875387888100-888123894970-894980898619-898624907253-907268908527-908527
PDB 4EQJ, Alt A, Active Site875388-875391888124-888147894981-894991898625-898630907269-907284908528-908528
PDB 4EQJ, Alt B, Active Site875392-875395888148-888171894992-895002898631-898636907285-907300908529-908529
PDB 4F73, Alt A, Active Site875396-875399888172-888195895003-895013898637-898642907301-907316908530-908530
PDB 4F73, Alt B, Active Site875400-875403888196-888219895014-895024898643-898648907317-907332908531-908531
PDB 4F74, Active Site875404-875407888220-888243895025-895035898649-898654907333-907348908532-908532
PDB 4F75, Alt A, Active Site875408-875411888244-888267895036-895046898655-898660907349-907364908533-908533
PDB 4F75, Alt B, Active Site875412-875415888268-888291895047-895057898661-898666907365-907380908534-908534
PDB 4F76, Alt A, Active Site875416-875419888292-888315895058-895068898667-898672907381-907396908535-908535
PDB 4F76, Alt B, Active Site875420-875423888316-888339895069-895079898673-898678907397-907412908536-908536
PDB 4FL8, Alt A, Active Site875424-875427888340-888363895080-895090898679-898684907413-907428908537-908537
PDB 4FL8, Alt B, Active Site875428-875431888364-888387895091-895101898685-898690907429-907444908538-908538
PDB 4FLG, Alt A, Active Site875432-875435888388-888411895102-895112898691-898696907445-907460908539-908539
PDB 4FLG, Alt B, Active Site875436-875439888412-888435895113-895123898697-898702907461-907476908540-908540
PDB 4FM6, Alt A, Active Site875440-875443888436-888459895124-895134898703-898708907477-907492908541-908541
PDB 4FM6, Alt B, Active Site875444-875447888460-888483895135-895145898709-898714907493-907508908542-908542
PDB 4GB2, Alt A, Active Site875448-875451888484-888507895146-895156898715-898720907509-907524908543-908543
PDB 4GB2, Alt B, Active Site875452-875455888508-888531895157-895167898721-898726907525-907540908544-908544
PDB 4HDB, Alt A, Active Site875456-875459888532-888555895168-895178898727-898732907541-907556908545-908545
PDB 4HDB, Alt B, Active Site875460-875463888556-888579895179-895189898733-898738907557-907572908546-908546
PDB 4HDF, Alt A, Active Site875464-875467888580-888603895190-895200898739-898744907573-907588908547-908547
PDB 4HDF, Alt B, Active Site875468-875471888604-888627895201-895211898745-898750907589-907604908548-908548
PDB 4HDP, Alt A, Active Site875472-875475888628-888651895212-895222898751-898756907605-907620908549-908549
PDB 4HDP, Alt B, Active Site875476-875479888652-888675895223-895233898757-898762907621-907636908550-908550
PDB 4HE9, Alt A, Active Site875480-875483888676-888699895234-895244898763-898768907637-907652908551-908551
PDB 4HE9, Alt B, Active Site875484-875487888700-888723895245-895255898769-898774907653-907668908552-908552
PDB 4HEG, Alt A, Active Site875488-875491888724-888747895256-895266898775-898780907669-907684908553-908553
PDB 4HEG, Alt B, Active Site875492-875495888748-888771895267-895277898781-898786907685-907700908554-908554
PDB 4I8W, Active Site875496-875499888772-888795895278-895288898787-898792907701-907716908555-908555
PDB 4J54, Alt A, Active Site875500-875503888796-888819895289-895299898793-898798907717-907732908556-908556
PDB 4J54, Alt B, Active Site875504-875507888820-888843895300-895310898799-898804907733-907748908557-908557
PDB 4J55, Alt A, Active Site875508-875511888844-888867895311-895321898805-898810907749-907764908558-908558
PDB 4J55, Alt B, Active Site875512-875515888868-888891895322-895332898811-898816907765-907780908559-908559
PDB 4J5J, Alt A, Active Site875516-875519888892-888915895333-895343898817-898822907781-907796908560-908560
PDB 4J5J, Alt B, Active Site875520-875523888916-888939895344-895354898823-898828907797-907812908561-908561
PDB 4JEC, Active Site875524-875527888940-888963895355-895365898829-898834907813-907828908562-908562
PDB 4K4Q, Active Site875528-875531888964-888987895366-895376898835-898840907829-907844908563-908563
PDB 4MC1, Alt A, Active Site875532-875535888988-889011895377-895387898841-898846907845-907860908564-908564
PDB 4MC1, Alt B, Active Site875536-875539889012-889035895388-895398898847-898852907861-907876908565-908565
PDB 4MC2, Active Site875540-875543889036-889059895399-895409898853-898858907877-907892908566-908566
PDB 4MC6, Alt A, Active Site875544-875547889060-889083895410-895420898859-898864907893-907908908567-908567
PDB 4MC6, Alt B, Active Site875548-875551889084-889107895421-895431898865-898870907909-907924908568-908568
PDB 4MC9, Alt A, Active Site875552-875555889108-889131895432-895442898871-898876907925-907940908569-908569
PDB 4MC9, Alt B, Active Site875556-875559889132-889155895443-895453898877-898882907941-907956908570-908570
PDB 5HVP, Alt A, Active Site875560-875563889156-889179895454-895464898883-898888907957-907972908571-908571
PDB 5HVP, Alt B, Active Site875564-875567889180-889203895465-895475898889-898894907973-907988908572-908572
PDB 7UPJ, Active Site875568-875571889204-889227895476-895486898895-898900907989-908004908573-908573
COMPLETION0%0%0%0%0%0%

Experiments 155-160: 0% completed

Experiments 155 to 160 (Vina), 0% completed

Experiments 155 through 160 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These dockings will help determine the utility of including important waters in a receptor structure. "w1" denotes the inclusion of a water molecule commonly found between the flaps of HIV protease; "w0" means that the water molecule is left out. "n1" denotes that an observed water network near the active site was included while "n0" means that it was left out. Further, Asp 25 is also protonated (denoted by "Ash 25") to observe its impact on dockings. These dockings are similar to Experiments 149-154.



TARGET: Active Site of PR
AD Exp. 155AD Exp. 156AD Exp. 157AD Exp. 158AD Exp. 159AD Exp. 160
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1FB7, version 1,w0n0, Chain A, Ash25867468-867471867844-867867870100-870110871134-871139871698-871713873202-873202
PDB 1FB7, version 1,w0n0, Chain B, Ash25867472-867475867868-867891870111-870121871140-871145871714-871729873203-873203
PDB 1FB7, version 1,w0n0867476-867479867892-867915870122-870132871146-871151871730-871745873204-873204
PDB 1FB7, version 1,w0n1, Chain A, Ash25867480-867483867916-867939870133-870143871152-871157871746-871761873205-873205
PDB 1FB7, version 1,w0n1, Chain B, Ash25867484-867487867940-867963870144-870154871158-871163871762-871777873206-873206
PDB 1FB7, version 1,w0n1867488-867491867964-867987870155-870165871164-871169871778-871793873207-873207
PDB 1FB7, version 1,w1n0, Chain A, Ash25867492-867495867988-868011870166-870176871170-871175871794-871809873208-873208
PDB 1FB7, version 1,w1n0, Chain B, Ash25867496-867499868012-868035870177-870187871176-871181871810-871825873209-873209
PDB 1FB7, version 1,w1n0867500-867503868036-868059870188-870198871182-871187871826-871841873210-873210
PDB 1FB7, version 1,w1n1, Chain A, Ash25867504-867507868060-868083870199-870209871188-871193871842-871857873211-873211
PDB 1FB7, version 1,w1n1, Chain B, Ash25867508-867511868084-868107870210-870220871194-871199871858-871873873212-873212
PDB 1FB7, version 1,w1n1867512-867515868108-868131870221-870231871200-871205871874-871889873213-873213
PDB 1FB7, version 2,w0n0, Chain A, Ash25867516-867519868132-868155870232-870242871206-871211871890-871905873214-873214
PDB 1FB7, version 2,w0n0, Chain B, Ash25867520-867523868156-868179870243-870253871212-871217871906-871921873215-873215
PDB 1FB7, version 2,w0n0867524-867527868180-868203870254-870264871218-871223871922-871937873216-873216
PDB 1FB7, version 2,w0n1, Chain A, Ash25867528-867531868204-868227870265-870275871224-871229871938-871953873217-873217
PDB 1FB7, version 2,w0n1, Chain B, Ash25867532-867535868228-868251870276-870286871230-871235871954-871969873218-873218
PDB 1FB7, version 2,w0n1867536-867539868252-868275870287-870297871236-871241871970-871985873219-873219
PDB 1FB7, version 2,w1n0, Chain A, Ash25867540-867543868276-868299870298-870308871242-871247871986-872001873220-873220
PDB 1FB7, version 2,w1n0, Chain B, Ash25867544-867547868300-868323870309-870319871248-871253872002-872017873221-873221
PDB 1FB7, version 2,w1n0867548-867551868324-868347870320-870330871254-871259872018-872033873222-873222
PDB 1FB7, version 2,w1n1, Chain A, Ash25867552-867555868348-868371870331-870341871260-871265872034-872049873223-873223
PDB 1FB7, version 2,w1n1, Chain B, Ash25867556-867559868372-868395870342-870352871266-871271872050-872065873224-873224
PDB 1FB7, version 2,w1n1867560-867563868396-868419870353-870363871272-871277872066-872081873225-873225
PDB 2AZB, Chain A, Ash25, Alt A867564-867567868420-868443870364-870374871278-871283872082-872097873226-873226
PDB 2AZB, Chain A, Ash25, Alt B867568-867571868444-868467870375-870385871284-871289872098-872113873227-873227
PDB 2AZB, Alt A867572-867575868468-868491870386-870396871290-871295872114-872129873228-873228
PDB 2AZB, Chain B, Ash25, Alt A867576-867579868492-868515870397-870407871296-871301872130-872145873229-873229
PDB 2AZB, Chain B, Ash25, Alt B867580-867583868516-868539870408-870418871302-871307872146-872161873230-873230
PDB 2AZB, Alt B867584-867587868540-868563870419-870429871308-871313872162-872177873231-873231
PDB 2HC0, version 1,w0n0, version 2,Ash867588-867591868564-868587870430-870440871314-871319872178-872193873232-873232
PDB 2HC0, version 1,w0n0, Chain A, Ash1025867592-867595868588-868611870441-870451871320-871325872194-872209873233-873233
PDB 2HC0, version 1,w0n0, Chain B, Ash2125867596-867599868612-868635870452-870462871326-871331872210-872225873234-873234
PDB 2HC0, version 1,w0n0867600-867603868636-868659870463-870473871332-871337872226-872241873235-873235
PDB 2HC0, version 1,w1n0, version 2,Ash867604-867607868660-868683870474-870484871338-871343872242-872257873236-873236
PDB 2HC0, version 1,w1n0, Chain A, Ash1025867608-867611868684-868707870485-870495871344-871349872258-872273873237-873237
PDB 2HC0, version 1,w1n0, Chain B, Ash2125867612-867615868708-868731870496-870506871350-871355872274-872289873238-873238
PDB 2HC0, version 1,w1n0867616-867619868732-868755870507-870517871356-871361872290-872305873239-873239
PDB 2HC0, version 2,w0n0, version 2,Ash867620-867623868756-868779870518-870528871362-871367872306-872321873240-873240
PDB 2HC0, version 2,w0n0, Chain A, Ash1025867624-867627868780-868803870529-870539871368-871373872322-872337873241-873241
PDB 2HC0, version 2,w0n0, Chain B, Ash2125867628-867631868804-868827870540-870550871374-871379872338-872353873242-873242
PDB 2HC0, version 2,w0n0867632-867635868828-868851870551-870561871380-871385872354-872369873243-873243
PDB 2HC0, version 2,w1n0, version 2,Ash867636-867639868852-868875870562-870572871386-871391872370-872385873244-873244
PDB 2HC0, version 2,w1n0, Chain A, Ash1025867640-867643868876-868899870573-870583871392-871397872386-872401873245-873245
PDB 2HC0, version 2,w1n0, Chain B, Ash2125867644-867647868900-868923870584-870594871398-871403872402-872417873246-873246
PDB 2HC0, version 2,w1n0867648-867651868924-868947870595-870605871404-871409872418-872433873247-873247
PDB 3CYW, version 1,w0n0, Chain A, Ash25, Alt A867652-867655868948-868971870606-870616871410-871415872434-872449873248-873248
PDB 3CYW, version 1,w0n0, Chain A, Ash25, Alt B867656-867659868972-868995870617-870627871416-871421872450-872465873249-873249
PDB 3CYW, version 1,w0n0, Alt A867660-867663868996-869019870628-870638871422-871427872466-872481873250-873250
PDB 3CYW, version 1,w0n0, Chain B, Ash25, Alt A867664-867667869020-869043870639-870649871428-871433872482-872497873251-873251
PDB 3CYW, version 1,w0n0, Chain B, Ash25, Alt B867668-867671869044-869067870650-870660871434-871439872498-872513873252-873252
PDB 3CYW, version 1,w0n0, Alt B867672-867675869068-869091870661-870671871440-871445872514-872529873253-873253
PDB 3CYW, version 1,w0n1, Chain A, Ash25, Alt A867676-867679869092-869115870672-870682871446-871451872530-872545873254-873254
PDB 3CYW, version 1,w0n1, Chain A, Ash25, Alt B867680-867683869116-869139870683-870693871452-871457872546-872561873255-873255
PDB 3CYW, version 1,w0n1, Alt A867684-867687869140-869163870694-870704871458-871463872562-872577873256-873256
PDB 3CYW, version 1,w0n1, Chain B, Ash25, Alt A867688-867691869164-869187870705-870715871464-871469872578-872593873257-873257
PDB 3CYW, version 1,w0n1, Chain B, Ash25, Alt B867692-867695869188-869211870716-870726871470-871475872594-872609873258-873258
PDB 3CYW, version 1,w0n1, Alt B867696-867699869212-869235870727-870737871476-871481872610-872625873259-873259
PDB 3CYW, version 1,w1n0, Chain A, Ash25, Alt A867700-867703869236-869259870738-870748871482-871487872626-872641873260-873260
PDB 3CYW, version 1,w1n0, Chain A, Ash25, Alt B867704-867707869260-869283870749-870759871488-871493872642-872657873261-873261
PDB 3CYW, version 1,w1n0, Alt A867708-867711869284-869307870760-870770871494-871499872658-872673873262-873262
PDB 3CYW, version 1,w1n0, Chain B, Ash25, Alt A867712-867715869308-869331870771-870781871500-871505872674-872689873263-873263
PDB 3CYW, version 1,w1n0, Chain B, Ash25, Alt B867716-867719869332-869355870782-870792871506-871511872690-872705873264-873264
PDB 3CYW, version 1,w1n0, Alt B867720-867723869356-869379870793-870803871512-871517872706-872721873265-873265
PDB 3CYW, version 1,w1n1, Chain A, Ash25, Alt A867724-867727869380-869403870804-870814871518-871523872722-872737873266-873266
PDB 3CYW, version 1,w1n1, Chain A, Ash25, Alt B867728-867731869404-869427870815-870825871524-871529872738-872753873267-873267
PDB 3CYW, version 1,w1n1, Alt A867732-867735869428-869451870826-870836871530-871535872754-872769873268-873268
PDB 3CYW, version 1,w1n1, Chain B, Ash25, Alt A867736-867739869452-869475870837-870847871536-871541872770-872785873269-873269
PDB 3CYW, version 1,w1n1, Chain B, Ash25, Alt B867740-867743869476-869499870848-870858871542-871547872786-872801873270-873270
PDB 3CYW, version 1,w1n1, Alt B867744-867747869500-869523870859-870869871548-871553872802-872817873271-873271
PDB 3CYW, version 2,w0n0, Chain A, Ash25, Alt A867748-867751869524-869547870870-870880871554-871559872818-872833873272-873272
PDB 3CYW, version 2,w0n0, Chain A, Ash25, Alt B867752-867755869548-869571870881-870891871560-871565872834-872849873273-873273
PDB 3CYW, version 2,w0n0, Alt A867756-867759869572-869595870892-870902871566-871571872850-872865873274-873274
PDB 3CYW, version 2,w0n0, Chain B, Ash25, Alt A867760-867763869596-869619870903-870913871572-871577872866-872881873275-873275
PDB 3CYW, version 2,w0n0, Chain B, Ash25, Alt B867764-867767869620-869643870914-870924871578-871583872882-872897873276-873276
PDB 3CYW, version 2,w0n0, Alt B867768-867771869644-869667870925-870935871584-871589872898-872913873277-873277
PDB 3CYW, version 2,w0n1, Chain A, Ash25, Alt A867772-867775869668-869691870936-870946871590-871595872914-872929873278-873278
PDB 3CYW, version 2,w0n1, Chain A, Ash25, Alt B867776-867779869692-869715870947-870957871596-871601872930-872945873279-873279
PDB 3CYW, version 2,w0n1, Alt A867780-867783869716-869739870958-870968871602-871607872946-872961873280-873280
PDB 3CYW, version 2,w0n1, Chain B, Ash25, Alt A867784-867787869740-869763870969-870979871608-871613872962-872977873281-873281
PDB 3CYW, version 2,w0n1, Chain B, Ash25, Alt B867788-867791869764-869787870980-870990871614-871619872978-872993873282-873282
PDB 3CYW, version 2,w0n1, Alt B867792-867795869788-869811870991-871001871620-871625872994-873009873283-873283
PDB 3CYW, version 2,w1n0, Chain A, Ash25, Alt A867796-867799869812-869835871002-871012871626-871631873010-873025873284-873284
PDB 3CYW, version 2,w1n0, Chain A, Ash25, Alt B867800-867803869836-869859871013-871023871632-871637873026-873041873285-873285
PDB 3CYW, version 2,w1n0, Alt A867804-867807869860-869883871024-871034871638-871643873042-873057873286-873286
PDB 3CYW, version 2,w1n0, Chain B, Ash25, Alt A867808-867811869884-869907871035-871045871644-871649873058-873073873287-873287
PDB 3CYW, version 2,w1n0, Chain B, Ash25, Alt B867812-867815869908-869931871046-871056871650-871655873074-873089873288-873288
PDB 3CYW, version 2,w1n0, Alt B867816-867819869932-869955871057-871067871656-871661873090-873105873289-873289
PDB 3CYW, version 2,w1n1, Chain A, Ash25, Alt A867820-867823869956-869979871068-871078871662-871667873106-873121873290-873290
PDB 3CYW, version 2,w1n1, Chain A, Ash25, Alt B867824-867827869980-870003871079-871089871668-871673873122-873137873291-873291
PDB 3CYW, version 2,w1n1, Alt A867828-867831870004-870027871090-871100871674-871679873138-873153873292-873292
PDB 3CYW, version 2,w1n1, Chain B, Ash25, Alt A867832-867835870028-870051871101-871111871680-871685873154-873169873293-873293
PDB 3CYW, version 2,w1n1, Chain B, Ash25, Alt B867836-867839870052-870075871112-871122871686-871691873170-873185873294-873294
PDB 3CYW, version 2,w1n1, Alt B867840-867843870076-870099871123-871133871692-871697873186-873201873295-873295
COMPLETION0%0%0%0%0%0%

Experiments 149-154: 0% completed

Experiments 149 to 154 (Vina), 0% completed

Experiments 149 through 154 target the active site of HIV protease with 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These dockings will help determine the utility of including important waters in a receptor structure. "w1" denotes the inclusion of a water molecule commonly found between the flaps of HIV protease; "w0" means that the water molecule is left out. "n1" denotes that an observed water network near the active site was included while "n0" means that it was left out. Further, Asp 25 is also protonated (Ash 25) to observe its impact on dockings.



TARGET: Active Site of PR
AD Exp. 149AD Exp. 150AD Exp. 151AD Exp. 152AD Exp. 153AD Exp. 154
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 2ZYE, w0n0, Chn A, Ash25, Alt A865236-865239865380-865403866244-866254866640-866645866856-866871867432-867432
PDB 2ZYE, w0n0, Chn A, Ash25, Alt B865240-865243865404-865427866255-866265866646-866651866872-866887867433-867433
PDB 2ZYE, w0n0, Alt A865244-865247865428-865451866266-866276866652-866657866888-866903867434-867434
PDB 2ZYE, w0n0, Chn B, Ash125, Alt A865248-865251865452-865475866277-866287866658-866663866904-866919867435-867435
PDB 2ZYE, w0n0, Chn B, Ash125, Alt B865252-865255865476-865499866288-866298866664-866669866920-866935867436-867436
PDB 2ZYE, w0n0, Alt B865256-865259865500-865523866299-866309866670-866675866936-866951867437-867437
PDB 2ZYE, w0n1, Chn A, Ash25, Alt A865260-865263865524-865547866310-866320866676-866681866952-866967867438-867438
PDB 2ZYE, w0n1, Chn A, Ash25, Alt B865264-865267865548-865571866321-866331866682-866687866968-866983867439-867439
PDB 2ZYE, w0n1, Alt A865268-865271865572-865595866332-866342866688-866693866984-866999867440-867440
PDB 2ZYE, w0n1, Chn B, Ash125, Alt A865272-865275865596-865619866343-866353866694-866699867000-867015867441-867441
PDB 2ZYE, w0n1, Chn B, Ash125, Alt B865276-865279865620-865643866354-866364866700-866705867016-867031867442-867442
PDB 2ZYE, w0n1, Alt B865280-865283865644-865667866365-866375866706-866711867032-867047867443-867443
PDB 2ZYE, w1n0, Chn A, Ash25, Alt A865284-865287865668-865691866376-866386866712-866717867048-867063867444-867444
PDB 2ZYE, w1n0, Chn A, Ash25, Alt B865288-865291865692-865715866387-866397866718-866723867064-867079867445-867445
PDB 2ZYE, w1n0, Alt A865292-865295865716-865739866398-866408866724-866729867080-867095867446-867446
PDB 2ZYE, w1n0, Chn B, Ash125, Alt A865296-865299865740-865763866409-866419866730-866735867096-867111867447-867447
PDB 2ZYE, w1n0, Chn B, Ash125, Alt B865300-865303865764-865787866420-866430866736-866741867112-867127867448-867448
PDB 2ZYE, w1n0, Alt B865304-865307865788-865811866431-866441866742-866747867128-867143867449-867449
PDB 2ZYE, w1n1, Chn A, Ash25, Alt A865308-865311865812-865835866442-866452866748-866753867144-867159867450-867450
PDB 2ZYE, w1n1, Chn A, Ash25, Alt B865312-865315865836-865859866453-866463866754-866759867160-867175867451-867451
PDB 2ZYE, w1n1, Alt A865316-865319865860-865883866464-866474866760-866765867176-867191867452-867452
PDB 2ZYE, w1n1, Chn B, Ash125, Alt A865320-865323865884-865907866475-866485866766-866771867192-867207867453-867453
PDB 2ZYE, w1n1, Chn B, Ash125, Alt B865324-865327865908-865931866486-866496866772-866777867208-867223867454-867454
PDB 2ZYE, w1n1, Alt B865328-865331865932-865955866497-866507866778-866783867224-867239867455-867455
PDB 4JEC, w0n0, Chn A, Ash25865332-865335865956-865979866508-866518866784-866789867240-867255867456-867456
PDB 4JEC, w0n0, Chn B, Ash125865336-865339865980-866003866519-866529866790-866795867256-867271867457-867457
PDB 4JEC, w0n0865340-865343866004-866027866530-866540866796-866801867272-867287867458-867458
PDB 4JEC, w0n1, Chn A, Ash25865344-865347866028-866051866541-866551866802-866807867288-867303867459-867459
PDB 4JEC, w0n1, Chn B, Ash125865348-865351866052-866075866552-866562866808-866813867304-867319867460-867460
PDB 4JEC, w0n1865352-865355866076-866099866563-866573866814-866819867320-867335867461-867461
PDB 4JEC, w1n0, Chn A, Ash25865356-865359866100-866123866574-866584866820-866825867336-867351867462-867462
PDB 4JEC, w1n0, Chn B, Ash125865360-865363866124-866147866585-866595866826-866831867352-867367867463-867463
PDB 4JEC, w1n0865364-865367866148-866171866596-866606866832-866837867368-867383867464-867464
PDB 4JEC, w1n1, Chn A, Ash25865368-865371866172-866195866607-866617866838-866843867384-867399867465-867465
PDB 4JEC, w1n1, Chn B, Ash125865372-865375866196-866219866618-866628866844-866849867400-867415867466-867466
PDB 4JEC, w1n1865376-865379866220-866243866629-866639866850-866855867416-867431867467-867467
COMPLETION0%0%0%0%0%0%

Experiments 143-148: 17% completed

Experiments 143 to 148 (AutoDock), 0% completed

Experiments 143 through 148 target the LEDGF site of HIV integrase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help distinguish better sites of among a group of receptor structures even within the same structure. To help read structures in the table below, the "a" and "b" after the 4-character PDB ID designate those receptor structures with alternate residue positions, while the "a" and "b" with the sites (FBP, LEDGF, Y3) designate different sites for the same symmetric structure of HIV IN.



TARGET: LEDGFb Site of HIV Integrase
AD Exp. 143AD Exp. 144AD Exp. 145AD Exp. 146AD Exp. 147AD Exp. 148
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 4GVMa, LEDGF Site 2824077-824393825345-827689834725-835738838781-839287840809-842312846825-846901
PDB 4GVMb, LEDGF Site 2824394-824710827690-830034835739-836752839288-839794842313-843816846902-846978
PDB 4GW6a, LEDGF Site 2824711-825027830035-832379836753-837766839795-840301843817-845320846979-847055
PDB 4GW6b, LEDGF Site 2825028-825344832380-834724837767-838780840302-840808845321-846824847056-847132
COMPLETION0%0%0%0%0%0%


Experiments 139-142: 12% completed

Experiments 139 to 142 (AD and AD Vina), 12% completed

Experiments 139 through 142 are two studies that each target the the combined receptors thus far used for AutoDock Vina. For each study, AutoDock and AD Vina screen either the NCI Diversity Set II* or the Full NCI Set; hence, there are 4 main groupings of virtual screenings. Experiments 139 and 140 will explore the calibration of a receptor when multiple receptors are involved in a virtual screening. Experiments 141 and 142 will investigate the effect of re-orienting the grid box by systematically rotating and translating a protein structure. In these cases, the LEDGF site of the HIV-1 integrase receptor from PDB 3NF8 is used, 1800 versions.
*Note: the current version of the NCI Diversity Set is IV.



TARGET: All Sites of AD Vina Receptors Thus Far
AD Exp. 139
AutoDock
AD Exp. 140
AD Vina
Receptor StructureNCI Div. 2NCI Div. 2
Current Vina Receptors761260-765337762338-762876
COMPLETION24%0%



TARGET: Rotated/Translated PDB 3NF8, LEDGF Site
AD Exp. 141
AutoDock
AD Exp. 142
AD Vina
Receptor StructureNCI Div. 2Full NCI
Rotated/Translated PDB 3NF8 (x1800)762877-764676764677-824076
COMPLETION22%0%


Experiments 133-138: 45% completed

Experiments 133 to 138 (AD Vina), 45% completed

Experiments 133 through 138 target the dimer cavity (between the 2 LEDGF sites) of HIV integrase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box."



TARGET: dimer cavity site of IN
AD Exp. 133
AD Vina Exp. 79
AD Exp. 134
AD Vina Exp. 80
AD Exp. 135
AD Vina Exp. 81
AD Exp. 136
AD Vina Exp. 82
AD Exp. 137
AD Vina Exp. 83
AD Exp. 138
AD Vina Exp. 84
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 3AO1, dimer cavity732310-732341733910-734144745660-745761750760-750810753310-753460760860-760867
PDB 3AO2, dimer cavity732342-732373734145-734379745762-745863750811-750861753461-753611760868-760875
PDB 3AV9a, dimer cavity732374-732405734380-734614745864-745965750862-750912753612-753762760876-760883
PDB 3AV9b, dimer cavity732406-732437734615-734849745966-746067750913-750963753763-753913760884-760891
PDB 3AVAa, dimer cavity732438-732469734850-735084746068-746169750964-751014753914-754064760892-760899
PDB 3AVAb, dimer cavity732470-732501735085-735319746170-746271751015-751065754065-754215760900-760907
PDB 3AVCa, dimer cavity732502-732533735320-735554746272-746373751066-751116754216-754366760908-760915
PDB 3AVCb, dimer cavity732534-732565735555-735789746374-746475751117-751167754367-754517760916-760923
PDB 3AVFa, dimer cavity732566-732597735790-736024746476-746577751168-751218754518-754668760924-760931
PDB 3AVFb, dimer cavity732598-732629736025-736259746578-746679751219-751269754669-754819760932-760939
PDB 3AVGa, dimer cavity732630-732661736260-736494746680-746781751270-751320754820-754970760940-760947
PDB 3AVGb, dimer cavity732662-732693736495-736729746782-746883751321-751371754971-755121760948-760955
PDB 3AVHa, dimer cavity732694-732725736730-736964746884-746985751372-751422755122-755272760956-760963
PDB 3AVHb, dimer cavity732726-732757736965-737199746986-747087751423-751473755273-755423760964-760971
PDB 3AVIa, dimer cavity732758-732789737200-737434747088-747189751474-751524755424-755574760972-760979
PDB 3AVIb, dimer cavity732790-732821737435-737669747190-747291751525-751575755575-755725760980-760987
PDB 3AVJa, dimer cavity732822-732853737670-737904747292-747393751576-751626755726-755876760988-760995
PDB 3AVJb, dimer cavity732854-732885737905-738139747394-747495751627-751677755877-756027760996-761003
PDB 3AVKa, dimer cavity732886-732917738140-738374747496-747597751678-751728756028-756178761004-761011
PDB 3AVKb, dimer cavity732918-732949738375-738609747598-747699751729-751779756179-756329761012-761019
PDB 3AVLa, dimer cavity732950-732981738610-738844747700-747801751780-751830756330-756480761020-761027
PDB 3AVLb, dimer cavity732982-733013738845-739079747802-747903751831-751881756481-756631761028-761035
PDB 3AVMa, dimer cavity733014-733045739080-739314747904-748005751882-751932756632-756782761036-761043
PDB 3AVMb, dimer cavity733046-733077739315-739549748006-748107751933-751983756783-756933761044-761051
PDB 3AVNa, dimer cavity733078-733109739550-739784748108-748209751984-752034756934-757084761052-761059
PDB 3AVNb, dimer cavity733110-733141739785-740019748210-748311752035-752085757085-757235761060-761067
PDB 3NF6, dimer cavity733142-733173740020-740254748312-748413752086-752136757236-757386761068-761075
PDB 3NF7, dimer cavity733174-733205740255-740489748414-748515752137-752187757387-757537761076-761083
PDB 3NF8, dimer cavity733206-733237740490-740724748516-748617752188-752238757538-757688761084-761091
PDB 3NF9, dimer cavity733238-733269740725-740959748618-748719752239-752289757689-757839761092-761099
PDB 3NFA, dimer cavity733270-733301740960-741194748720-748821752290-752340757840-757990761100-761107
PDB 3VQ4, dimer cavity733302-733333741195-741429748822-748923752341-752391757991-758141761108-761115
PDB 3VQ5, dimer cavity733334-733365741430-741664748924-749025752392-752442758142-758292761116-761123
PDB 3VQ7, dimer cavity733366-733397741665-741899749026-749127752443-752493758293-758443761124-761131
PDB 3VQ8, dimer cavity733398-733429741900-742134749128-749229752494-752544758444-758594761132-761139
PDB 3VQA, dimer cavity733430-733461742135-742369749230-749331752545-752595758595-758745761140-761147
PDB 3VQD, dimer cavity733462-733493742370-742604749332-749433752596-752646758746-758896761148-761155
PDB 3VQE, dimer cavity733494-733525742605-742839749434-749535752647-752697758897-759047761156-761163
PDB 3ZCM, dimer cavity733526-733557742840-743074749536-749637752698-752748759048-759198761164-761171
PDB 3ZSO, dimer cavity733558-733589743075-743309749638-749739752749-752799759199-759349761172-761179
PDB 3ZSW, dimer cavity733590-733621743310-743544749740-749841752800-752850759350-759500761180-761187
PDB 3ZT1, dimer cavity733622-733653743545-743779749842-749943752851-752901759501-759651761188-761195
PDB 3ZT2, dimer cavity733654-733685743780-744014749944-750045752902-752952759652-759802761196-761203
PDB 3ZT3, dimer cavity733686-733717744015-744249750046-750147752953-753003759803-759953761204-761211
PDB 3ZT4, dimer cavity733718-733749744250-744484750148-750249753004-753054759954-760104761212-761219
PDB 4AHR, dimer cavity733750-733781744485-744719750250-750351753055-753105760105-760255761220-761227
PDB 4GVMa, dimer cavity733782-733813744720-744954750352-750453753106-753156760256-760406761228-761235
PDB 4GVMb, dimer cavity733814-733845744955-745189750454-750555753157-753207760407-760557761236-761243
PDB 4GW6a, dimer cavity733846-733877745190-745424750556-750657753208-753258760558-760708761244-761251
PDB 4GW6b, dimer cavity733878-733909745425-745659750658-750759753259-753309760709-760859761252-761259
COMPLETION4%95%99.9%74%0%0%



Experiments 127-132: 23% completed

Experiments 127 to 132 (AD Vina), 23% completed

Experiments 127 through 132 target HIV reverse transcriptase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box."



TARGET: NNRTI, NNRTIadjacent, Incoming Nucleotide Binding, and Knuckles sites of RT
AD Exp. 127
AD Vina Exp. 73
AD Exp. 128
AD Vina Exp. 74
AD Exp. 129
AD Vina Exp. 75
AD Exp. 130
AD Vina Exp. 76
AD Exp. 131
AD Vina Exp. 77
AD Exp. 132
AD Vina Exp. 78
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1rt1, NNRTIadjacent site700465-700496702225-702459715150-715251720760-720810723565-723715731870-731877
PDB 1rt1, all sites700497-700528702460-702694715252-715353720811-720861723716-723866731878-731885
PDB 1rt1, Knuckles site700529-700560702695-702929715354-715455720862-720912723867-724017731886-731893
PDB 1rt1, Incoming Nucleotide Binding site700561-700592702930-703164715456-715557720913-720963724018-724168731894-731901
PDB 1rt1, NNRTI site700593-700624703165-703399715558-715659720964-721014724169-724319731902-731909
PDB 1rth, NNRTIadjacent site700625-700656703400-703634715660-715761721015-721065724320-724470731910-731917
PDB 1rth, all sites700657-700688703635-703869715762-715863721066-721116724471-724621731918-731925
PDB 1rth, Knuckles site700689-700720703870-704104715864-715965721117-721167724622-724772731926-731933
PDB 1rth, Incoming Nucleotide Binding site700721-700752704105-704339715966-716067721168-721218724773-724923731934-731941
PDB 1rth, NNRTI site700753-700784704340-704574716068-716169721219-721269724924-725074731942-731949
PDB 1vrt, NNRTIadjacent site700785-700816704575-704809716170-716271721270-721320725075-725225731950-731957
PDB 1vrt, all sites700817-700848704810-705044716272-716373721321-721371725226-725376731958-731965
PDB 1vrt, Knuckles site700849-700880705045-705279716374-716475721372-721422725377-725527731966-731973
PDB 1vrt, Incoming Nucleotide Binding site700881-700912705280-705514716476-716577721423-721473725528-725678731974-731981
PDB 1vrt, NNRTI site700913-700944705515-705749716578-716679721474-721524725679-725829731982-731989
PDB 1vru, NNRTIadjacent site700945-700976705750-705984716680-716781721525-721575725830-725980731990-731997
PDB 1vru, all sites700977-701008705985-706219716782-716883721576-721626725981-726131731998-732005
PDB 1vru, Knuckles site701009-701040706220-706454716884-716985721627-721677726132-726282732006-732013
PDB 1vru, Incoming Nucleotide Binding site701041-701072706455-706689716986-717087721678-721728726283-726433732014-732021
PDB 1vru, NNRTI site701073-701104706690-706924717088-717189721729-721779726434-726584732022-732029
PDB 2zd1, NNRTIadjacent site701105-701136706925-707159717190-717291721780-721830726585-726735732030-732037
PDB 2zd1, all sites701137-701168707160-707394717292-717393721831-721881726736-726886732038-732045
PDB 2zd1, Knuckles site701169-701200707395-707629717394-717495721882-721932726887-727037732046-732053
PDB 2zd1, Incoming Nucleotide Binding site701201-701232707630-707864717496-717597721933-721983727038-727188732054-732061
PDB 2zd1, NNRTI site701233-701264707865-708099717598-717699721984-722034727189-727339732062-732069
PDB 3jytNoMg, NNRTIadjacent site701265-701296708100-708334717700-717801722035-722085727340-727490732070-732077
PDB 3jytNoMg, all sites701297-701328708335-708569717802-717903722086-722136727491-727641732078-732085
PDB 3jytNoMg, Knuckles site701329-701360708570-708804717904-718005722137-722187727642-727792732086-732093
PDB 3jytNoMg, Incoming Nucleotide Binding site701361-701392708805-709039718006-718107722188-722238727793-727943732094-732101
PDB 3jytNoMg, NNRTI site701393-701424709040-709274718108-718209722239-722289727944-728094732102-732109
PDB 3jyt, NNRTIadjacent site701425-701456709275-709509718210-718311722290-722340728095-728245732110-732117
PDB 3jyt, all sites701457-701488709510-709744718312-718413722341-722391728246-728396732118-732125
PDB 3jyt, Knuckles site701489-701520709745-709979718414-718515722392-722442728397-728547732126-732133
PDB 3jyt, Incoming Nucleotide Binding site701521-701552709980-710214718516-718617722443-722493728548-728698732134-732141
PDB 3jyt, NNRTI site701553-701584710215-710449718618-718719722494-722544728699-728849732142-732149
PDB 4i2q, NNRTIadjacent site701585-701616710450-710684718720-718821722545-722595728850-729000732150-732157
PDB 4i2q, all sites701617-701648710685-710919718822-718923722596-722646729001-729151732158-732165
PDB 4i2q, Knuckles site701649-701680710920-711154718924-719025722647-722697729152-729302732166-732173
PDB 4i2q, Incoming Nucleotide Binding site701681-701712711155-711389719026-719127722698-722748729303-729453732174-732181
PDB 4i2q, NNRTI site701713-701744711390-711624719128-719229722749-722799729454-729604732182-732189
PDB 4icl, NNRTIadjacent site701745-701776711625-711859719230-719331722800-722850729605-729755732190-732197
PDB 4icl, all sites701777-701808711860-712094719332-719433722851-722901729756-729906732198-732205
PDB 4icl, Knuckles site701809-701840712095-712329719434-719535722902-722952729907-730057732206-732213
PDB 4icl, Incoming Nucleotide Binding site701841-701872712330-712564719536-719637722953-723003730058-730208732214-732221
PDB 4icl, NNRTI site701873-701904712565-712799719638-719739723004-723054730209-730359732222-732229
PDB 4ify, NNRTIadjacent site701905-701936712800-713034719740-719841723055-723105730360-730510732230-732237
PDB 4ify, all sites701937-701968713035-713269719842-719943723106-723156730511-730661732238-732245
PDB 4ify, Knuckles site701969-702000713270-713504719944-720045723157-723207730662-730812732246-732253
PDB 4ify, Incoming Nucleotide Binding site702001-702032713505-713739720046-720147723208-723258730813-730963732254-732261
PDB 4ify, NNRTI site702033-702064713740-713974720148-720249723259-723309730964-731114732262-732269
PDB 4kfb, NNRTIadjacent site702065-702096713975-714209720250-720351723310-723360731115-731265732270-732277
PDB 4kfb, all sites702097-702128714210-714444720352-720453723361-723411731266-731416732278-732285
PDB 4kfb, Knuckles site702129-702160714445-714679720454-720555723412-723462731417-731567732286-732293
PDB 4kfb, Incoming Nucleotide Binding site702161-702192714680-714914720556-720657723463-723513731568-731718732294-732301
PDB 4kfb, NNRTI site702193-702224714915-715149720658-720759723514-723564731719-731869732302-732309
COMPLETION89%0.2%2%2%13%30%



Experiments 121-126: 95% completed

Experiments 121 to 126 (AD Vina), 95% completed

Experiments 121 through 126 target the active site of HIV protease. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M and Maybridge). These experiments will help determine the differences and utility of varying the dimensions of a "docking box." The focus of these experiments is on the allosteric sites of HIV protease.



TARGET: exterior sites of PR
AD Exp. 121
AD Vina Exp. 67
AD Exp. 122
AD Vina Exp. 68
AD Exp. 123
AD Vina Exp. 69
AD Exp. 124
AD Vina Exp. 70
AD Exp. 125
AD Vina Exp. 71
AD Exp. 126
AD Vina Exp. 72
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1ZTZ, Exterior Sites, Side 1552395-552426560637-560871621607-621708647971-648021661153-661303700257-700264
PDB 1ZTZ, Exterior Sites, Side 2552427-552458560872-561106621709-621810648022-648072661304-661454700265-700272
PDB 3I8Wa, Exterior Sites, Side 1552459-552490561107-561341621811-621912648073-648123661455-661605700273-700280
PDB 3I8Wa, Exterior Sites, Side 2552491-552522561342-561576621913-622014648124-648174661606-661756700281-700288
PDB 3I8Wb, Exterior Sites, Side 1552523-552554561577-561811622015-622116648175-648225661757-661907700289-700296
PDB 3I8Wb, Exterior Sites, Side 2552555-552586561812-562046622117-622218648226-648276661908-662058700297-700304
PDB 3KF0, Exterior Sites, Side 1552587-552618562047-562281622219-622320648277-648327662059-662209700305-700312
PDB 3KF0, Exterior Sites, Side 2552619-552650562282-562516622321-622422648328-648378662210-662360700313-700320
PDB 3KFN, Exterior Sites, Side 1552651-552682562517-562751622423-622524648379-648429662361-662511700321-700328
PDB 3KFN, Exterior Sites, Side 2552683-552714562752-562986622525-622626648430-648480662512-662662700329-700336
PDB 3KFP, Exterior Sites, Side 1552715-552746562987-563221622627-622728648481-648531662663-662813700337-700344
PDB 3KFP, Exterior Sites, Side 2552747-552778563222-563456622729-622830648532-648582662814-662964700345-700352
PDB 3KFR, Exterior Sites, Side 1552779-552810563457-563691622831-622932648583-648633662965-663115700353-700360
PDB 3KFR, Exterior Sites, Side 2552811-552842563692-563926622933-623034648634-648684663116-663266700361-700368
PDB 3KFS, Exterior Sites, Side 1552843-552874563927-564161623035-623136648685-648735663267-663417700369-700376
PDB 3KFS, Exterior Sites, Side 2552875-552906564162-564396623137-623238648736-648786663418-663568700377-700384
PDB 3T11a, Exterior Sites, Side 1552907-552938564397-564631623239-623340648787-648837663569-663719700385-700392
PDB 3T11a, Exterior Sites, Side 2552939-552970564632-564866623341-623442648838-648888663720-663870700393-700400
PDB 3T11b, Exterior Sites, Side 1552971-553002564867-565101623443-623544648889-648939663871-664021700401-700408
PDB 3T11b, Exterior Sites, Side 2553003-553034565102-565336623545-623646648940-648990664022-664172700409-700416
PDB 4DQG, Exterior Sites, Side 1553035-553066565337-565571623647-623748648991-649041664173-664323700417-700424
PDB 4DQG, Exterior Sites, Side 2553067-553098565572-565806623749-623850649042-649092664324-664474700425-700432
PDB 4E43a, Exterior Sites, Side 1553099-553130565807-566041623851-623952649093-649143664475-664625700433-700440
PDB 4E43a, Exterior Sites, Side 2553131-553162566042-566276623953-624054649144-649194664626-664776700441-700448
PDB 4E43b, Exterior Sites, Side 1553163-553194566277-566511624055-624156649195-649245664777-664927700449-700456
PDB 4E43b, Exterior Sites, Side 2553195-553226566512-566746624157-624258649246-649296664928-665078700457-700464
COMPLETION96%76%98%100%99.9%100%



Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 166

Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 / 281071-552394 / 552395-908573


Results of these FightAIDS@Home experiments are available to the public as raw, unprocessed AutoDock dlg files upon request. E-mail Dr. Daniel N. Santiago = dsantiag ]~[ scripps . edu (use the @ symbol to replace the ]~[ and remove the spaces) for further information. Please include the phrase "FAAH data" in the subject line of your e-mail. Since the amount of data is on the order of many terabytes, you will need to provide suitable media (such as external hard drives) for receiving a copy of these results.




Image above of an ensemble of target conformations of the G140S/Q148H drug-resistant mutant of HIV integrase was created by Alex Perryman.

Created by Dr. Garrett M. Morris and curated by Dr. Alex L. Perryman from 2007 to August, 2013. Now curated by Dr. Daniel N. Santiago. The HIVE logo above was created by Dr. Stefano Forli.

Last modified: 07/11/2014 by Daniel N. Santiago, Ph.D.


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