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Experiments 72 - 102 as of March 19, 2014

Experiment Status Navigation

1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 172

Corresponding Batches
1-3702 / 4000-26810 / 26811-97214 / 97215-281070 / 281071-552394 / 552395-954685

Experiments 97-102: 18% completed

Experiments 97 to 102 (AD Vina), 18% completed

Experiments 97 through 102 target allosteric sites of HIV integrase (FBP, LEDGF, and Y3 (under the 140s residues loop) sites) using the flexible residue feature in AutoDock Vina. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against various structures from the PDB. These experiments complement Experiments 47 - 51, 91 - 96; and the resulting data will help discriminate receptor structures when many are available for a virtual screening as well as evaluate flexible docking with AutoDock Vina.



TARGET: FBP, LEDGF, and ,Y3 Sites of HIV Integrase
AD Exp. 97
AD Vina Exp. 49
AD Exp. 98
AD Vina Exp. 50
AD Exp. 99
AD Vina Exp. 51
AD Exp. 100
AD Vina Exp. 52
AD Exp. 101
AD Vina Exp. 53
AD Exp. 102
AD Vina Exp. 54
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 3AO1, FBPa Site197695-197726202303-202537236143-236244250831-250881258175-258325279919-279926
PDB 3AO1, FBPb Site197727-197758202538-202772236245-236346250882-250932258326-258476279927-279934
PDB 3AO1, LEDGFa Site197759-197790202773-203007236347-236448250933-250983258477-258627279935-279942
PDB 3AO1, LEDGFb Site197791-197822203008-203242236449-236550250984-251034258628-258778279943-279950
PDB 3AO2, FBPa Site197823-197854203243-203477236551-236652251035-251085258779-258929279951-279958
PDB 3AO2, FBPb Site197855-197886203478-203712236653-236754251086-251136258930-259080279959-279966
PDB 3AO2, LEDGFa Site197887-197918203713-203947236755-236856251137-251187259081-259231279967-279974
PDB 3AO2, LEDGFb Site197919-197950203948-204182236857-236958251188-251238259232-259382279975-279982
PDB 3NF6, FBPa Site197951-197982204183-204417236959-237060251239-251289259383-259533279983-279990
PDB 3NF6, FBPb Site197983-198014204418-204652237061-237162251290-251340259534-259684279991-279998
PDB 3NF6, LEDGFa Site198015-198046204653-204887237163-237264251341-251391259685-259835279999-280006
PDB 3NF6, LEDGFb Site198047-198078204888-205122237265-237366251392-251442259836-259986280007-280014
PDB 3NF6, Y3a Site198079-198110205123-205357237367-237468251443-251493259987-260137280015-280022
PDB 3NF6, Y3b Site198111-198142205358-205592237469-237570251494-251544260138-260288280023-280030
PDB 3NF6, FBPa Site198143-198174205593-205827237571-237672251545-251595260289-260439280031-280038
PDB 3NF6, FBPb Site198175-198206205828-206062237673-237774251596-251646260440-260590280039-280046
PDB 3NF6, LEDGFa Site198207-198238206063-206297237775-237876251647-251697260591-260741280047-280054
PDB 3NF6, LEDGFb Site198239-198270206298-206532237877-237978251698-251748260742-260892280055-280062
PDB 3NF6, Y3a Site198271-198302206533-206767237979-238080251749-251799260893-261043280063-280070
PDB 3NF6, Y3b Site198303-198334206768-207002238081-238182251800-251850261044-261194280071-280078
PDB 3NF7, FBPa Site198335-198366207003-207237238183-238284251851-251901261195-261345280079-280086
PDB 3NF7, FBPb Site198367-198398207238-207472238285-238386251902-251952261346-261496280087-280094
PDB 3NF7, LEDGFa Site198399-198430207473-207707238387-238488251953-252003261497-261647280095-280102
PDB 3NF7, LEDGFb Site198431-198462207708-207942238489-238590252004-252054261648-261798280103-280110
PDB 3NF7, Y3a Site198463-198494207943-208177238591-238692252055-252105261799-261949280111-280118
PDB 3NF7, Y3b Site198495-198526208178-208412238693-238794252106-252156261950-262100280119-280126
PDB 3NF7, FBPa Site198527-198558208413-208647238795-238896252157-252207262101-262251280127-280134
PDB 3NF7, FBPb Site198559-198590208648-208882238897-238998252208-252258262252-262402280135-280142
PDB 3NF7, LEDGFa Site198591-198622208883-209117238999-239100252259-252309262403-262553280143-280150
PDB 3NF7, LEDGFb Site198623-198654209118-209352239101-239202252310-252360262554-262704280151-280158
PDB 3NF7, Y3a Site198655-198686209353-209587239203-239304252361-252411262705-262855280159-280166
PDB 3NF7, Y3b Site198687-198718209588-209822239305-239406252412-252462262856-263006280167-280174
PDB 3NF8, FBPa Site198719-198750209823-210057239407-239508252463-252513263007-263157280175-280182
PDB 3NF8, FBPb Site198751-198782210058-210292239509-239610252514-252564263158-263308280183-280190
PDB 3NF8, LEDGFa Site198783-198814210293-210527239611-239712252565-252615263309-263459280191-280198
PDB 3NF8, LEDGFb Site198815-198846210528-210762239713-239814252616-252666263460-263610280199-280206
PDB 3NF8, Y3a Site198847-198878210763-210997239815-239916252667-252717263611-263761280207-280214
PDB 3NF8, Y3b Site198879-198910210998-211232239917-240018252718-252768263762-263912280215-280222
PDB 3NF8, FBPa Site198911-198942211233-211467240019-240120252769-252819263913-264063280223-280230
PDB 3NF8, FBPb Site198943-198974211468-211702240121-240222252820-252870264064-264214280231-280238
PDB 3NF8, LEDGFa Site198975-199006211703-211937240223-240324252871-252921264215-264365280239-280246
PDB 3NF8, LEDGFb Site199007-199038211938-212172240325-240426252922-252972264366-264516280247-280254
PDB 3NF8, Y3a Site199039-199070212173-212407240427-240528252973-253023264517-264667280255-280262
PDB 3NF8, Y3b Site199071-199102212408-212642240529-240630253024-253074264668-264818280263-280270
PDB 3NF9, FBPa Site199103-199134212643-212877240631-240732253075-253125264819-264969280271-280278
PDB 3NF9, FBPb Site199135-199166212878-213112240733-240834253126-253176264970-265120280279-280286
PDB 3NF9, LEDGFa Site199167-199198213113-213347240835-240936253177-253227265121-265271280287-280294
PDB 3NF9, LEDGFb Site199199-199230213348-213582240937-241038253228-253278265272-265422280295-280302
PDB 3NF9, Y3a Site199231-199262213583-213817241039-241140253279-253329265423-265573280303-280310
PDB 3NF9, Y3b Site199263-199294213818-214052241141-241242253330-253380265574-265724280311-280318
PDB 3NF9, FBPa Site199295-199326214053-214287241243-241344253381-253431265725-265875280319-280326
PDB 3NF9, FBPb Site199327-199358214288-214522241345-241446253432-253482265876-266026280327-280334
PDB 3NF9, LEDGFa Site199359-199390214523-214757241447-241548253483-253533266027-266177280335-280342
PDB 3NF9, LEDGFb Site199391-199422214758-214992241549-241650253534-253584266178-266328280343-280350
PDB 3NF9, Y3a Site199423-199454214993-215227241651-241752253585-253635266329-266479280351-280358
PDB 3NF9, Y3b Site199455-199486215228-215462241753-241854253636-253686266480-266630280359-280366
PDB 3NFA, FBPa Site199487-199518215463-215697241855-241956253687-253737266631-266781280367-280374
PDB 3NFA, FBPb Site199519-199550215698-215932241957-242058253738-253788266782-266932280375-280382
PDB 3NFA, LEDGFa Site199551-199582215933-216167242059-242160253789-253839266933-267083280383-280390
PDB 3NFA, LEDGFb Site199583-199614216168-216402242161-242262253840-253890267084-267234280391-280398
PDB 3NFA, Y3a Site199615-199646216403-216637242263-242364253891-253941267235-267385280399-280406
PDB 3NFA, Y3b Site199647-199678216638-216872242365-242466253942-253992267386-267536280407-280414
PDB 3NFA, FBPa Site199679-199710216873-217107242467-242568253993-254043267537-267687280415-280422
PDB 3NFA, FBPb Site199711-199742217108-217342242569-242670254044-254094267688-267838280423-280430
PDB 3NFA, LEDGFa Site199743-199774217343-217577242671-242772254095-254145267839-267989280431-280438
PDB 3NFA, LEDGFb Site199775-199806217578-217812242773-242874254146-254196267990-268140280439-280446
PDB 3NFA, Y3a Site199807-199838217813-218047242875-242976254197-254247268141-268291280447-280454
PDB 3NFA, Y3b Site199839-199870218048-218282242977-243078254248-254298268292-268442280455-280462
PDB 3VQ4, FBPa Site199871-199902218283-218517243079-243180254299-254349268443-268593280463-280470
PDB 3VQ4, FBPb Site199903-199934218518-218752243181-243282254350-254400268594-268744280471-280478
PDB 3VQ4, LEDGFa Site199935-199966218753-218987243283-243384254401-254451268745-268895280479-280486
PDB 3VQ4, LEDGFb Site199967-199998218988-219222243385-243486254452-254502268896-269046280487-280494
PDB 3VQ5, FBPa Site199999-200030219223-219457243487-243588254503-254553269047-269197280495-280502
PDB 3VQ5, FBPb Site200031-200062219458-219692243589-243690254554-254604269198-269348280503-280510
PDB 3VQ5, LEDGFa Site200063-200094219693-219927243691-243792254605-254655269349-269499280511-280518
PDB 3VQ5, LEDGFb Site200095-200126219928-220162243793-243894254656-254706269500-269650280519-280526
PDB 3VQ7, FBPa Site200127-200158220163-220397243895-243996254707-254757269651-269801280527-280534
PDB 3VQ7, FBPb Site200159-200190220398-220632243997-244098254758-254808269802-269952280535-280542
PDB 3VQ7, LEDGFa Site200191-200222220633-220867244099-244200254809-254859269953-270103280543-280550
PDB 3VQ7, LEDGFb Site200223-200254220868-221102244201-244302254860-254910270104-270254280551-280558
PDB 3VQ8, FBPa Site200255-200286221103-221337244303-244404254911-254961270255-270405280559-280566
PDB 3VQ8, FBPb Site200287-200318221338-221572244405-244506254962-255012270406-270556280567-280574
PDB 3VQ8, LEDGFa Site200319-200350221573-221807244507-244608255013-255063270557-270707280575-280582
PDB 3VQ8, LEDGFb Site200351-200382221808-222042244609-244710255064-255114270708-270858280583-280590
PDB 3VQA, FBPa Site200383-200414222043-222277244711-244812255115-255165270859-271009280591-280598
PDB 3VQA, FBPb Site200415-200446222278-222512244813-244914255166-255216271010-271160280599-280606
PDB 3VQA, LEDGFa Site200447-200478222513-222747244915-245016255217-255267271161-271311280607-280614
PDB 3VQA, LEDGFb Site200479-200510222748-222982245017-245118255268-255318271312-271462280615-280622
PDB 3VQD, FBPa Site200511-200542222983-223217245119-245220255319-255369271463-271613280623-280630
PDB 3VQD, FBPb Site200543-200574223218-223452245221-245322255370-255420271614-271764280631-280638
PDB 3VQD, LEDGFa Site200575-200606223453-223687245323-245424255421-255471271765-271915280639-280646
PDB 3VQD, LEDGFb Site200607-200638223688-223922245425-245526255472-255522271916-272066280647-280654
PDB 3VQE, FBPa Site200639-200670223923-224157245527-245628255523-255573272067-272217280655-280662
PDB 3VQE, FBPb Site200671-200702224158-224392245629-245730255574-255624272218-272368280663-280670
PDB 3VQE, LEDGFa Site200703-200734224393-224627245731-245832255625-255675272369-272519280671-280678
PDB 3VQE, LEDGFb Site200735-200766224628-224862245833-245934255676-255726272520-272670280679-280686
PDB 3ZCM, FBPa Site200767-200798224863-225097245935-246036255727-255777272671-272821280687-280694
PDB 3ZCM, FBPb Site200799-200830225098-225332246037-246138255778-255828272822-272972280695-280702
PDB 3ZCM, LEDGFa Site200831-200862225333-225567246139-246240255829-255879272973-273123280703-280710
PDB 3ZCM, LEDGFb Site200863-200894225568-225802246241-246342255880-255930273124-273274280711-280718
PDB 3ZCM, Y3a Site200895-200926225803-226037246343-246444255931-255981273275-273425280719-280726
PDB 3ZCM, Y3b Site200927-200958226038-226272246445-246546255982-256032273426-273576280727-280734
PDB 3ZSO, FBPa Site200959-200990226273-226507246547-246648256033-256083273577-273727280735-280742
PDB 3ZSO, FBPb Site200991-201022226508-226742246649-246750256084-256134273728-273878280743-280750
PDB 3ZSO, LEDGFa Site201023-201054226743-226977246751-246852256135-256185273879-274029280751-280758
PDB 3ZSO, LEDGFb Site201055-201086226978-227212246853-246954256186-256236274030-274180280759-280766
PDB 3ZSO, Y3a Site201087-201118227213-227447246955-247056256237-256287274181-274331280767-280774
PDB 3ZSO, Y3b Site201119-201150227448-227682247057-247158256288-256338274332-274482280775-280782
PDB 3ZSW, FBPa Site201151-201182227683-227917247159-247260256339-256389274483-274633280783-280790
PDB 3ZSW, FBPb Site201183-201214227918-228152247261-247362256390-256440274634-274784280791-280798
PDB 3ZSW, LEDGFa Site201215-201246228153-228387247363-247464256441-256491274785-274935280799-280806
PDB 3ZSW, LEDGFb Site201247-201278228388-228622247465-247566256492-256542274936-275086280807-280814
PDB 3ZSW, Y3a Site201279-201310228623-228857247567-247668256543-256593275087-275237280815-280822
PDB 3ZSW, Y3b Site201311-201342228858-229092247669-247770256594-256644275238-275388280823-280830
PDB 3ZT1, FBPa Site201343-201374229093-229327247771-247872256645-256695275389-275539280831-280838
PDB 3ZT1, FBPb Site201375-201406229328-229562247873-247974256696-256746275540-275690280839-280846
PDB 3ZT1, LEDGFa Site201407-201438229563-229797247975-248076256747-256797275691-275841280847-280854
PDB 3ZT1, LEDGFb Site201439-201470229798-230032248077-248178256798-256848275842-275992280855-280862
PDB 3ZT1, Y3a Site201471-201502230033-230267248179-248280256849-256899275993-276143280863-280870
PDB 3ZT1, Y3b Site201503-201534230268-230502248281-248382256900-256950276144-276294280871-280878
PDB 3ZT2, FBPa Site201535-201566230503-230737248383-248484256951-257001276295-276445280879-280886
PDB 3ZT2, FBPb Site201567-201598230738-230972248485-248586257002-257052276446-276596280887-280894
PDB 3ZT2, LEDGFa Site201599-201630230973-231207248587-248688257053-257103276597-276747280895-280902
PDB 3ZT2, LEDGFb Site201631-201662231208-231442248689-248790257104-257154276748-276898280903-280910
PDB 3ZT2, Y3a Site201663-201694231443-231677248791-248892257155-257205276899-277049280911-280918
PDB 3ZT2, Y3b Site201695-201726231678-231912248893-248994257206-257256277050-277200280919-280926
PDB 3ZT3, FBPa Site201727-201758231913-232147248995-249096257257-257307277201-277351280927-280934
PDB 3ZT3, FBPb Site201759-201790232148-232382249097-249198257308-257358277352-277502280935-280942
PDB 3ZT3, LEDGFa Site201791-201822232383-232617249199-249300257359-257409277503-277653280943-280950
PDB 3ZT3, LEDGFb Site201823-201854232618-232852249301-249402257410-257460277654-277804280951-280958
PDB 3ZT3, Y3a Site201855-201886232853-233087249403-249504257461-257511277805-277955280959-280966
PDB 3ZT3, Y3b Site201887-201918233088-233322249505-249606257512-257562277956-278106280967-280974
PDB 3ZT4, FBPa Site201919-201950233323-233557249607-249708257563-257613278107-278257280975-280982
PDB 3ZT4, FBPb Site201951-201982233558-233792249709-249810257614-257664278258-278408280983-280990
PDB 3ZT4, LEDGFa Site201983-202014233793-234027249811-249912257665-257715278409-278559280991-280998
PDB 3ZT4, LEDGFb Site202015-202046234028-234262249913-250014257716-257766278560-278710280999-281006
PDB 3ZT4, Y3a Site202047-202078234263-234497250015-250116257767-257817278711-278861281007-281014
PDB 3ZT4, Y3b Site202079-202110234498-234732250117-250218257818-257868278862-279012281015-281022
PDB 4AHR, FBPa Site202111-202142234733-234967250219-250320257869-257919279013-279163281023-281030
PDB 4AHR, FBPb Site202143-202174234968-235202250321-250422257920-257970279164-279314281031-281038
PDB 4AHR, LEDGFa Site202175-202206235203-235437250423-250524257971-258021279315-279465281039-281046
PDB 4AHR, LEDGFb Site202207-202238235438-235672250525-250626258022-258072279466-279616281047-281054
PDB 4AHR, Y3a Site202239-202270235673-235907250627-250728258073-258123279617-279767281055-281062
PDB 4AHR, Y3b Site202271-202302235908-236142250729-250830258124-258174279768-279918281063-281070
COMPLETION99%8%0%0%0%0%


Experiments 91-96: 84% completed

Experiments 91 to 96 (AD Vina), 84% completed

Experiments 91 through 96 (AD Vina Experiments 43 to 48) target allosteric sites of HIV integrase. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against various structures from the PDB. These experiments complement Experiments 47 - 51, and the resulting data will help discriminate receptor structures when many are available for a virtual screening.



TARGET: FBP, LEDGF, and ,Y3 Sites of HIV Integrase
AD Exp. 91
AD Vina Exp. 43
AD Exp. 92
AD Vina Exp. 44
AD Exp. 93
AD Vina Exp. 45
AD Exp. 94
AD Vina Exp. 46
AD Exp. 95
AD Vina Exp. 47
AD Exp. 96
AD Vina Exp. 48
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 3NF6_A, FBP Site168745-168776170345-170579182095-182196187195-187245189745-189895197295-197302
PDB 3NF6_B, FBP Site168777-168808170580-170814182197-182298187246-187296189896-190046197303-197310
PDB 3NF7_A, FBP Site168809-168840170815-171049182299-182400187297-187347190047-190197197311-197318
PDB 3NF7_B, FBP Site168841-168872171050-171284182401-182502187348-187398190198-190348197319-197326
PDB 3NF8_A, FBP Site168873-168904171285-171519182503-182604187399-187449190349-190499197327-197334
PDB 3NF9_A, FBP Site168905-168936171520-171754182605-182706187450-187500190500-190650197335-197342
PDB 3NF9_B, FBP Site168937-168968171755-171989182707-182808187501-187551190651-190801197343-197350
PDB 3NFA_A, FBP Site168969-169000171990-172224182809-182910187552-187602190802-190952197351-197358
PDB 3NFA_B, FBP Site169001-169032172225-172459182911-183012187603-187653190953-191103197359-197366
PDB 3VQ8_B, FBP Site169033-169064172460-172694183013-183114187654-187704191104-191254197367-197374
PDB 3ZCM_A, FBP Site169065-169096172695-172929183115-183216187705-187755191255-191405197375-197382
PDB 3ZSO_B, FBP Site169097-169128172930-173164183217-183318187756-187806191406-191556197383-197390
PDB 3ZSW_B, FBP Site169129-169160173165-173399183319-183420187807-187857191557-191707197391-197398
PDB 3ZT1_A, FBP Site169161-169192173400-173634183421-183522187858-187908191708-191858197399-197406
PDB 3ZT2_A, FBP Site169193-169224173635-173869183523-183624187909-187959191859-192009197407-197414
PDB 3ZT3_A, FBP Site169225-169256173870-174104183625-183726187960-188010192010-192160197415-197422
PDB 3ZT4_B, FBP Site169257-169288174105-174339183727-183828188011-188061192161-192311197423-197430
PDB 3AO1, LEDGF Site169289-169320174340-174574183829-183930188062-188112192312-192462197431-197438
PDB 3AO2, LEDGF Site169321-169352174575-174809183931-184032188113-188163192463-192613197439-197446
PDB 3NF6_B, LEDGF Site169353-169384174810-175044184033-184134188164-188214192614-192764197447-197454
PDB 3NF7_A, LEDGF Site169385-169416175045-175279184135-184236188215-188265192765-192915197455-197462
PDB 3NF7_B, LEDGF Site169417-169448175280-175514184237-184338188266-188316192916-193066197463-197470
PDB 3NF8_B, LEDGF Site169449-169480175515-175749184339-184440188317-188367193067-193217197471-197478
PDB 3NF9_A, LEDGF Site169481-169512175750-175984184441-184542188368-188418193218-193368197479-197486
PDB 3NF9_B, LEDGF Site169513-169544175985-176219184543-184644188419-188469193369-193519197487-197494
PDB 3NFA_A, LEDGF Site169545-169576176220-176454184645-184746188470-188520193520-193670197495-197502
PDB 3NFA_B, LEDGF Site169577-169608176455-176689184747-184848188521-188571193671-193821197503-197510
PDB 3VQ4, LEDGF Site169609-169640176690-176924184849-184950188572-188622193822-193972197511-197518
PDB 3VQ5_A, LEDGF Site169641-169672176925-177159184951-185052188623-188673193973-194123197519-197526
PDB 3VQ7, LEDGF Site169673-169704177160-177394185053-185154188674-188724194124-194274197527-197534
PDB 3VQA, LEDGF Site169705-169736177395-177629185155-185256188725-188775194275-194425197535-197542
PDB 3VQD, LEDGF Site169737-169768177630-177864185257-185358188776-188826194426-194576197543-197550
PDB 3VQE_A, LEDGF Site169769-169800177865-178099185359-185460188827-188877194577-194727197551-197558
PDB 4AHR_A, LEDGF Site169801-169832178100-178334185461-185562188878-188928194728-194878197559-197566
PDB 3AO1, Y3 Site169833-169864178335-178569185563-185664188929-188979194879-195029197567-197574
PDB 3AO2, Y3 Site169865-169896178570-178804185665-185766188980-189030195030-195180197575-197582
PDB 3VQ4, Y3 Site169897-169928178805-179039185767-185868189031-189081195181-195331197583-197590
PDB 3VQ5_A, Y3 Site169929-169960179040-179274185869-185970189082-189132195332-195482197591-197598
PDB 3VQ8_B, Y3 Site169961-169992179275-179509185971-186072189133-189183195483-195633197599-197606
PDB 3VQA, Y3 Site169993-170024179510-179744186073-186174189184-189234195634-195784197607-197614
PDB 3VQD, Y3 SiteA170025-170056179745-179979186175-186276189235-189285195785-195935197615-197622
PDB 3VQE_A, Y3 Site170057-170088179980-180214186277-186378189286-189336195936-196086197623-197630
PDB 3ZCM_A, Y3 Site170089-170120180215-180449186379-186480189337-189387196087-196237197631-197638
PDB 3ZSO_B, Y3 Site170121-170152180450-180684186481-186582189388-189438196238-196388197639-197646
PDB 3ZSW_B, Y3 Site170153-170184180685-180919186583-186684189439-189489196389-196539197647-197654
PDB 3ZT1_A, Y3 Site170185-170216180920-181154186685-186786189490-189540196540-196690197655-197662
PDB 3ZT2_A, Y3 Site170217-170248181155-181389186787-186888189541-189591196691-196841197663-197670
PDB 3ZT3_A, Y3 Site170249-170280181390-181624186889-186990189592-189642196842-196992197671-197678
PDB 3ZT4_B, Y3 Site170281-170312181625-181859186991-187092189643-189693196993-197143197679-197686
PDB 4AHR_A, Y3 Site170313-170344181860-182094187093-187194189694-189744197144-197294197687-197694
COMPLETION100%99.9%99.7%100%100%6%



Experiments 85-90: 83% completed

Experiments 85 to 90 (AD Vina), 100% completed

Experiments 85 through 90 (AD Vina Experiments 37 to 42) target allosteric sites of HIV protease. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against various structures from the PDB.

Receptor Information (Total of 72)

PDB Codes of Included Structures
1ZTZ 3IW8 3KF0 3KFN 3KFP 3KFR 3KFS 3T11 4DQG 4E43

Allosteric Sites of Chain A (and B for all but 3I8W and KFP)
1F1 Disulfide Exo Ear

TARGET: 4 Allosteric Sites of HIV-1 Protease (PR)
AD Exp. 85AD Exp. 86AD Exp. 87AD Exp. 88AD Exp. 89AD Exp. 90
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB 1ZTZ, 1F1 Site, Chain A127057-127088129361-129595146281-146382153625-153675157297-157447168169-168176
PDB 1ZTZ, 1F1 Site, Chain B127089-127120129596-129830146383-146484153676-153726157448-157598168177-168184
PDB 1ZTZ, Disulfide Site, Chain A127121-127152129831-130065146485-146586153727-153777157599-157749168185-168192
PDB 1ZTZ, Disulfide Site, Chain B127153-127184130066-130300146587-146688153778-153828157750-157900168193-168200
PDB 1ZTZ, "Ear" Site, Chain A127185-127216130301-130535146689-146790153829-153879157901-158051168201-168208
PDB 1ZTZ, "Ear" Site, Chain B127217-127248130536-130770146791-146892153880-153930158052-158202168209-168216
PDB 1ZTZ, 4d9 and DMSO Sites, Chain A127249-127280130771-131005146893-146994153931-153981158203-158353168217-168224
PDB 1ZTZ, 4d9 and DMSO Sites, Chain B127281-127312131006-131240146995-147096153982-154032158354-158504168225-168232
PDB 3I8W Monomer, 1F1 Site127313-127344131241-131475147097-147198154033-154083158505-158655168233-168240
PDB 3I8W Monomer, Disulfide Site127345-127376131476-131710147199-147300154084-154134158656-158806168241-168248
PDB 3I8W Monomer, "Ear" Site127377-127408131711-131945147301-147402154135-154185158807-158957168249-168256
PDB 3I8W Monomer, 4d9 and DMSO Sites127409-127440131946-132180147403-147504154186-154236158958-159108168257-168264
PDB 3KF0, 1F1 Site, Chain A127441-127472132181-132415147505-147606154237-154287159109-159259168265-168272
PDB 3KF0, 1F1 Site, Chain B127473-127504132416-132650147607-147708154288-154338159260-159410168273-168280
PDB 3KF0, Disulfide Site, Chain A127505-127536132651-132885147709-147810154339-154389159411-159561168281-168288
PDB 3KF0, Disulfide Site, Chain B127537-127568132886-133120147811-147912154390-154440159562-159712168289-168296
PDB 3KF0, "Ear" Site, Chain A127569-127600133121-133355147913-148014154441-154491159713-159863168297-168304
PDB 3KF0, "Ear" Site, Chain B127601-127632133356-133590148015-148116154492-154542159864-160014168305-168312
PDB 3KF0, 4d9 and DMSO Sites, Chain A127633-127664133591-133825148117-148218154543-154593160015-160165168313-168320
PDB 3KF0, 4d9 and DMSO Sites, Chain B127665-127696133826-134060148219-148320154594-154644160166-160316168321-168328
PDB 3KFN, 1F1 Site, Chain A127697-127728134061-134295148321-148422154645-154695160317-160467168329-168336
PDB 3KFN, 1F1 Site, Chain B127729-127760134296-134530148423-148524154696-154746160468-160618168337-168344
PDB 3KFN, Disulfide Site, Chain A127761-127792134531-134765148525-148626154747-154797160619-160769168345-168352
PDB 3KFN, Disulfide Site, Chain B127793-127824134766-135000148627-148728154798-154848160770-160920168353-168360
PDB 3KFN, "Ear" Site, Chain A127825-127856135001-135235148729-148830154849-154899160921-161071168361-168368
PDB 3KFN, "Ear" Site, Chain B127857-127888135236-135470148831-148932154900-154950161072-161222168369-168376
PDB 3KFN, 4d9 and DMSO Sites, Chain A127889-127920135471-135705148933-149034154951-155001161223-161373168377-168384
PDB 3KFN, 4d9 and DMSO Sites, Chain B127921-127952135706-135940149035-149136155002-155052161374-161524168385-168392
PDB 3KFP Monomer, 1F1 Site127953-127984135941-136175149137-149238155053-155103161525-161675168393-168400
PDB 3KFP Monomer, Disulfide Site127985-128016136176-136410149239-149340155104-155154161676-161826168401-168408
PDB 3KFP Monomer, "Ear" Site128017-128048136411-136645149341-149442155155-155205161827-161977168409-168416
PDB 3KFP Monomer, 4d9 and DMSO Sites128049-128080136646-136880149443-149544155206-155256161978-162128168417-168424
PDB 3KFR, 1F1 Site, Chain A128081-128112136881-137115149545-149646155257-155307162129-162279168425-168432
PDB 3KFR, 1F1 Site, Chain B128113-128144137116-137350149647-149748155308-155358162280-162430168433-168440
PDB 3KFR, Disulfide Site, Chain A128145-128176137351-137585149749-149850155359-155409162431-162581168441-168448
PDB 3KFR, Disulfide Site, Chain B128177-128208137586-137820149851-149952155410-155460162582-162732168449-168456
PDB 3KFR, "Ear" Site, Chain A128209-128240137821-138055149953-150054155461-155511162733-162883168457-168464
PDB 3KFR, "Ear" Site, Chain B128241-128272138056-138290150055-150156155512-155562162884-163034168465-168472
PDB 3KFR, 4d9 and DMSO Sites, Chain A128273-128304138291-138525150157-150258155563-155613163035-163185168473-168480
PDB 3KFR, 4d9 and DMSO Sites, Chain B128305-128336138526-138760150259-150360155614-155664163186-163336168481-168488
PDB 3KFS, 1F1 Site, Chain A128337-128368138761-138995150361-150462155665-155715163337-163487168489-168496
PDB 3KFS, 1F1 Site, Chain B128369-128400138996-139230150463-150564155716-155766163488-163638168497-168504
PDB 3KFS, Disulfide Site, Chain A128401-128432139231-139465150565-150666155767-155817163639-163789168505-168512
PDB 3KFS, Disulfide Site, Chain B128433-128464139466-139700150667-150768155818-155868163790-163940168513-168520
PDB 3KFS, "Ear" Site, Chain A128465-128496139701-139935150769-150870155869-155919163941-164091168521-168528
PDB 3KFS, "Ear" Site, Chain B128497-128528139936-140170150871-150972155920-155970164092-164242168529-168536
PDB 3KFS, 4d9 and DMSO Sites, Chain A128529-128560140171-140405150973-151074155971-156021164243-164393168537-168544
PDB 3KFS, 4d9 and DMSO Sites, Chain B128561-128592140406-140640151075-151176156022-156072164394-164544168545-168552
PDB 3T11, 1F1 Site, Chain A128593-128624140641-140875151177-151278156073-156123164545-164695168553-168560
PDB 3T11, 1F1 Site, Chain B128625-128656140876-141110151279-151380156124-156174164696-164846168561-168568
PDB 3T11, Disulfide Site, Chain A128657-128688141111-141345151381-151482156175-156225164847-164997168569-168576
PDB 3T11, Disulfide Site, Chain B128689-128720141346-141580151483-151584156226-156276164998-165148168577-168584
PDB 3T11, "Ear" Site, Chain A128721-128752141581-141815151585-151686156277-156327165149-165299168585-168592
PDB 3T11, "Ear" Site, Chain B128753-128784141816-142050151687-151788156328-156378165300-165450168593-168600
PDB 3T11, 4d9 and DMSO Sites, Chain A128785-128816142051-142285151789-151890156379-156429165451-165601168601-168608
PDB 3T11, 4d9 and DMSO Sites, Chain B128817-128848142286-142520151891-151992156430-156480165602-165752168609-168616
PDB 4DQG, 1F1 Site, Chain A128849-128880142521-142755151993-152094156481-156531165753-165903168617-168624
PDB 4DQG, 1F1 Site, Chain B128881-128912142756-142990152095-152196156532-156582165904-166054168625-168632
PDB 4DQG, Disulfide Site, Chain A128913-128944142991-143225152197-152298156583-156633166055-166205168633-168640
PDB 4DQG, Disulfide Site, Chain B128945-128976143226-143460152299-152400156634-156684166206-166356168641-168648
PDB 4DQG, "Ear" Site, Chain A128977-129008143461-143695152401-152502156685-156735166357-166507168649-168656
PDB 4DQG, "Ear" Site, Chain B129009-129040143696-143930152503-152604156736-156786166508-166658168657-168664
PDB 4DQG, 4d9 and DMSO Sites, Chain A129041-129072143931-144165152605-152706156787-156837166659-166809168665-168672
PDB 4DQG, 4d9 and DMSO Sites, Chain B129073-129104144166-144400152707-152808156838-156888166810-166960168673-168680
PDB 4E43, 1F1 Site, Chain A129105-129136144401-144635152809-152910156889-156939166961-167111168681-168688
PDB 4E43, 1F1 Site, Chain B129137-129168144636-144870152911-153012156940-156990167112-167262168689-168696
PDB 4E43, Disulfide Site, Chain A129169-129200144871-145105153013-153114156991-157041167263-167413168697-168704
PDB 4E43, Disulfide Site, Chain B129201-129232145106-145340153115-153216157042-157092167414-167564168705-168712
PDB 4E43, "Ear" Site, Chain A129233-129264145341-145575153217-153318157093-157143167565-167715168713-168720
PDB 4E43, "Ear" Site, Chain B129265-129296145576-145810153319-153420157144-157194167716-167866168721-168728
PDB 4E43, 4d9 and DMSO Sites, Chain A129297-129328145811-146045153421-153522157195-157245167867-168017168729-168736
PDB 4E43, 4d9 and DMSO Sites, Chain B129329-129360146046-146280153523-153624157246-157296168018-168168168737-168744
COMPLETION100%100%100%100%100%100%


Experiments 79-84: 100% completed

Experiments 79 to 84 (AD Vina), 100% completed

Experiments 79 through 84 target (AD Vina Experiments 31 to 36) the exo site region of HIV protease; they are the same experiments as Experiments 73 - 78, but Vina is used instead of AutoDock. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against a crystal structure from the Stout Lab and PDB 3KF0.

TARGET: Exo Site Region of HIV-1 Protease (PR)
AD Exp. 79 (31)AD Exp. 80 (32)AD Exp. 81 (33)AD Exp. 82 (34)AD Exp. 83 (35)AD Exp. 84 (36)
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB, 3KF0, Chain A124401-124432124529-124763125469-125570125877-125927126081-126231126749-126825
Stout Lab Structure, Chain A124433-124464124764-124998125571-125672125928-125978126232-126382126826-126902
PDB, 3KF0, Chain B124465-124496124999-125233125673-125774125979-126029126383-126533126903-126979
Stout Lab Structure, Chain B124497-124528125234-125468125775-125876126030-126080126534-126684126980-127056
COMPLETION100%100%100%100%100%100%


Experiments 73-78: 45% completed

Experiments 73 to 78 (AutoDock), 45% completed

Experiments 73 through 78 target the exo site region of HIV protease. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AutoDock against a crystal structure from the Stout Lab and PDB 3KF0.

TARGET: Exo Site Region of HIV-1 Protease (PR)
AD Exp. 73AD Exp. 74AD Exp. 75AD Exp. 76AD Exp. 77AD Exp. 78
Receptor StructureFull NCIEnamineChemBridgeAsinexVitas-MMaybridge
PDB, 3KF0, Chain A101653-101969102921-105265112301-113314116357-116863118385-119888124401-124477
Stout Lab Structure, Chain A101970-102286105266-107610113315-114328116864-117370119889-121392124478-124554
PDB, 3KF0, Chain B102287-102603107611-109955114329-115342117371-117877121393-122896124555-124631
Stout Lab Structure, Chain B102604-102920109956-112300115343-116356117878-118384122897-124400124632-124708
COMPLETION100%62%41%0%66%0%


Experiment 72: 100% completed

Experiment 72 (AutoDock), 100% Complete

Experiments 72 targets the 4d9 site of HIV-1 protease (PR). This experiment involves screening the full NCI Set against 2 crystal structures and focuses on refining future AutoDock (and AD Vina) virtual screenings. These dockings will be compared with past dockings to the full NCI Set against PR to help overall efficiency in terms of accuracy and speed.

Batch summary by parameters*:

  • Batches 97215 - 97848: usual parameters run by Dr. Perryman (ALP)
  • Batches 97849 - 98482: default AutoDock parameters (GA*)
  • Batches 98483 - 99116: default AutoDock parameters (GA*) on fragment structures only
  • Batches 99117 - 99750: default AutoDock parameters
  • Batches 99751 - 100384: default AutoDock parameters on fragment structures only
  • Batches 100385 - 101018: default AutoDock parameters except elitism = 5
  • Batches 101019 - 101652: default AutoDock parameters except elitism = 10
    *All batches in this experiment are done with new docking box parameters.

    TARGET: 4d9 Site of HIV-1 Protease (PR), Full NCI Set
    Receptor StructureALP ParametersDefault AD
    Parameters (GA*)
    Default AD Parameters
    Fragments Only(GA*)
    Default AD
    Parameters
    Default AD Parameters
    Fragments Only
    Elitism = 5Elitism = 10
    PDB 3KF097215-9753197849-9816598483-9879999117-9943399751-100067100385-100701101019-101335
    Stout Lab C6-bound structure97532-9784898166-9848298800-9911699434-99750100068-100384100702-101018101336-101652

    *GA is the traditional genetic algorithm, and the Lamarckian genetic algorithm (LGA) is the current default AutoDock method.

  • Experiment Status Navigation

    1 - 18 / 19 - 38 / 39 - 71 / 72 - 102 / 103 - 120 / 121 - 172

    Corresponding Batches
    1-3702 / 4000-26810 / 26811-97214 / 97215-281070 / 281071-552394 / 552395-954685


    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. Daniel N. Santiago. The HIVE logo above was created by Dr. Stefano Forli.

    Last modified: 03/19/2014 by Daniel N. Santiago, Ph.D.


    ©2003-2014 The Olson Laboratory, The Scripps Research Institute, All Rights Reserved.