PDB_CCD_ID
stringlengths 6
10
| LIGAND_SMILES
stringlengths 7
167
| PROTEIN_SEQUENCE
stringlengths 73
1.02k
| PROTEIN_PDB_PATH
stringlengths 57
67
| LIGAND_SDF_PATH
stringlengths 67
77
|
|---|---|---|---|---|
7WMT_1IV
|
Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
|
GSGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKGGGGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
|
posex_set/posex_self_docking_set/7WMT_1IV/7WMT_1IV_protein.pdb
|
posex_set/posex_self_docking_set/7WMT_1IV/7WMT_1IV_ligand_start_conf.sdf
|
7QF4_RBF
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
|
MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDQATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLALDSTRTGHHHHHH
|
posex_set/posex_self_docking_set/7QF4_RBF/7QF4_RBF_protein.pdb
|
posex_set/posex_self_docking_set/7QF4_RBF/7QF4_RBF_ligand_start_conf.sdf
|
8CLU_V0F
|
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)N1
|
MAEEGTRSEAADAATQARQLPDSRNIFVSHRFPERQVDLGEVVMNFAEAGSPDNPALLLLPEQTGSWWSYEPVMGLLAENFHVFAVDIRGQGRSTWTPRRYSLDNFGNDLVRFIALVIKRPVVVAGNSSGGLLAAWLSAYAMPGQIRAALCEDAPFFASELVPAYGHSVLQAAGPAFELYRDFLGDQWSIGDWKGFVEAAKASPAKAMQLFPTPDEAPQNLKEYDPEWGRAFFEGTVALHCPHDRMLSQVKTPILITHHARTIDPETGELLGALSDLQAEHAQDIIRSAGVRVDYQSHPDALHMMHLFDPARYAEILTSWSATLPANDHHHHHH
|
posex_set/posex_self_docking_set/8CLU_V0F/8CLU_V0F_protein.pdb
|
posex_set/posex_self_docking_set/8CLU_V0F/8CLU_V0F_ligand_start_conf.sdf
|
7ZTL_BCN
|
O=C(O)CN(CCO)CCO
|
MKHHHHHHPMSDYDIPTTENLYFQGAMESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYCRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNAQNKESASKQS|FYPDEDDFYFGGPDSTPPGEDIWKKFELLPTPPLSPSRGFAEHSSEPPSWVTEMLLEKELWG
|
posex_set/posex_self_docking_set/7ZTL_BCN/7ZTL_BCN_protein.pdb
|
posex_set/posex_self_docking_set/7ZTL_BCN/7ZTL_BCN_ligand_start_conf.sdf
|
7DUX_HLF
|
C=CCCn1ccnc1C(=O)O
|
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
|
posex_set/posex_self_docking_set/7DUX_HLF/7DUX_HLF_protein.pdb
|
posex_set/posex_self_docking_set/7DUX_HLF/7DUX_HLF_ligand_start_conf.sdf
|
7MSR_DCA
|
CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
|
MSYTASRQHLYVDKNTKIICQGFTGKQGTFHSQQALEYGTKLVGGTTPGKGGQTHLGLPVFNTVKEAKEQTGATASVIYVPPPFAAAAINEAIEAEIPLVVCITQGIPQQDMVRVKHKLLRQEKTRLIGPNCPGVINPGECKIGIMPGHIHKKGRIGIVSRSGTLTYEAVHQTTQVGLGQSLCVGIGGDPFNGTDFIDCLEIFLNDSATEGIILIGEIGGNAEENAAEFLKQHNSGPNSKPVVSFIAGLTAPPGRRMGHAGAIIAGGKGGAKEKISALQSAGVVVSMSPAQLGTTIYKEFEKRKMLEHHHHHHHH|MNLQEYQSKKLMSDNGVRVQRFFVADTANEALEAAKRLNAKEIVLKAQILAGGRGKGVFNSGLKGGVHLTKDPNVVGQLAKQMIGYNLATKQTPKEGVKVNKVMVAEALDISRETYLAILMDRSCNGPVLVGSPQGGVDIEEVAASNPELIFKEQIDIFEGIKDSQAQRMAENLGFVGPLKSQAADQITKLYNLFLKIDATQVEVNPFGETPEGQVVCFDAKINFDDNAEFRQKDIFAMDDKSENEPIENEAAKYDLKYIGLDGNIACFVNGAGLAMATCDIIFLNGGKPANFLDLGGGVKEAQVYQAFKLLTADPKVEAILVNIFGGIVNCAIIANGITKACRELELKVPLVVRLEGTNVQEAQKILNNSGLPITSAIDLEDAAKKAVASVAKK
|
posex_set/posex_self_docking_set/7MSR_DCA/7MSR_DCA_protein.pdb
|
posex_set/posex_self_docking_set/7MSR_DCA/7MSR_DCA_ligand_start_conf.sdf
|
7RKR_L49
|
O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
|
MAKKTSSKGKLPPRVPNLIPYVGSFVSFAKNPVQFIIDNSKKYGDVFTATILGKEMTFLNHPKILDTFFKATDNELSLRDVYRFMRPVFGTGVVYDADSTERMMEQVKFVSSGLTTARFRVFVDIFEDEIAHKVKELGPEGTVDVAELMADLIIFTASRCLLGDEVRQYLSEKNLGKLYHDIDDGISPLSFFYPSLPAPKRDKARKAVGEIFQELLDKRREEHKKHPERLLDESKMDVVDHLLTQKYKDGQELTDVHRIGILIAGLFAGQHTSSITSSWTLMNVISNKKVLEKVRKEQEEIMGSDKVLDYDKVMKMDYLEACMKEALRMYPPLIMIMRMARKPRECEQYIIPKGNILVVSPSVAGRCTDTYTNPDVFDPERLTERKEHEKFKYGAVPFGAGRHKCIGENFALLQVKSIISILLRYFDMEYIGKIPDPSYTSLVVGPSPPTRMRYKLRKQQHHHHHH
|
posex_set/posex_self_docking_set/7RKR_L49/7RKR_L49_protein.pdb
|
posex_set/posex_self_docking_set/7RKR_L49/7RKR_L49_ligand_start_conf.sdf
|
8QBU_42J
|
NCCc1ccc(Cl)c(Cl)c1
|
MGSSHHHHHHSQDPMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPSADNAVLSSGLTAAR
|
posex_set/posex_self_docking_set/8QBU_42J/8QBU_42J_protein.pdb
|
posex_set/posex_self_docking_set/8QBU_42J/8QBU_42J_ligand_start_conf.sdf
|
8X1A_G6P
|
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
|
SHMEGRLVVYCSATNAMCEAGTKAFAEKYNVNTSFVRNGSGSTLAKIDAEKNNPRADVWYGGTLDPQSQAGEMDLLQAYQSPELANIMEGFRDPAKRKGNYSSAVYMGILGFGVNTERLAQKGIPIPRCWADLTKPEYKGEIQISDPQSSGTAYTALATFIQLWDEPTAFEYFKKLDKNVSQYTKSGVTPSRNSARGEVAIGIGFLHDYSLEQAKGAPLELISPCEGTGYELGGVSIIKGARNLDNAKLFVDWVLSKEGQEVAWKQGDSYQILTNTQAEQSPNALDPKTLKLINYDMETYGSSDERKRLITKWVNEIKMGN
|
posex_set/posex_self_docking_set/8X1A_G6P/8X1A_G6P_protein.pdb
|
posex_set/posex_self_docking_set/8X1A_G6P/8X1A_G6P_ligand_start_conf.sdf
|
9FR2_A1IE9
|
O=S(=O)(F)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
|
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
posex_set/posex_self_docking_set/9FR2_A1IE9/9FR2_A1IE9_protein.pdb
|
posex_set/posex_self_docking_set/9FR2_A1IE9/9FR2_A1IE9_ligand_start_conf.sdf
|
8PA6_XKB
|
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nccn12
|
MADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG
|
posex_set/posex_self_docking_set/8PA6_XKB/8PA6_XKB_protein.pdb
|
posex_set/posex_self_docking_set/8PA6_XKB/8PA6_XKB_ligand_start_conf.sdf
|
8JKR_U5P
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
|
MSYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKASLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQEDLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVAREIASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLKEDLEENLYFQGHHHHHHHHHH
|
posex_set/posex_self_docking_set/8JKR_U5P/8JKR_U5P_protein.pdb
|
posex_set/posex_self_docking_set/8JKR_U5P/8JKR_U5P_ligand_start_conf.sdf
|
7SLZ_9QU
|
O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
|
GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV
|
posex_set/posex_self_docking_set/7SLZ_9QU/7SLZ_9QU_protein.pdb
|
posex_set/posex_self_docking_set/7SLZ_9QU/7SLZ_9QU_ligand_start_conf.sdf
|
7U9U_M89
|
N#Cc1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
|
MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL
|
posex_set/posex_self_docking_set/7U9U_M89/7U9U_M89_protein.pdb
|
posex_set/posex_self_docking_set/7U9U_M89/7U9U_M89_ligand_start_conf.sdf
|
8BZI_SJL
|
CNc1ncc2cc(-c3cc(F)c(-c4cccc(C)n4)cc3F)c(=O)n(CCCCN)c2n1
|
MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH
|
posex_set/posex_self_docking_set/8BZI_SJL/8BZI_SJL_protein.pdb
|
posex_set/posex_self_docking_set/8BZI_SJL/8BZI_SJL_ligand_start_conf.sdf
|
7S2K_PAB
|
Nc1ccc(C(=O)O)cc1
|
MNKSLIIFGIVNITSDSFSDGGRYLAPDAAIAQARKLMAEGADVIDLGPASSNPDAAPVSSDTEIARIAPVLDALKADGIPVSLDSYQPATQAYALSRGVAYLNDIRGFPDAAFYPQLAKSSAKLVVMHSVQDGQADRREAPAGDIMDHIAAFFDARIAALTGAGIKRNRLVLDPGMGFFLGAAPETSLSVLARFDELRLRFDLPVLLSVSRKSFLRALTGRGPGDVGAATLAAELAAAAGGADFIRTHEPRPLRDGLAVLAALKETARIR
|
posex_set/posex_self_docking_set/7S2K_PAB/7S2K_PAB_protein.pdb
|
posex_set/posex_self_docking_set/7S2K_PAB/7S2K_PAB_ligand_start_conf.sdf
|
8HKA_UB7
|
O=C(O)c1ccc(C(=O)O)cc1
|
SHMQTPQALKIIVPYPAGGTADILPRVVAEKLRAQFPAGVLIDNRTGAGGNIGAEAVFRAEPDGNTLLASPPGPIAINHHLYRKMAFDPSKWEPVTVLATVPNVLVVNPRLPVKNVQEFIAYAKANPGKVTYGSQGNGTTSHLTASLFMQLTGTEMVHVPYKGTAPALVDLVGGQIDVFFDNISSSLPFHQAGKLRILGVADEQRSAALPEVPTFAEQGLPSMNAVTWFAVVAPPGTPAAKVAALQKSFAGALTQPEVQQKFAEQGAEPRGWDPARTGQFIRAESAKWDRVIRSANVRLDLEHHHHHH
|
posex_set/posex_self_docking_set/8HKA_UB7/8HKA_UB7_protein.pdb
|
posex_set/posex_self_docking_set/8HKA_UB7/8HKA_UB7_ligand_start_conf.sdf
|
7LCU_XTA
|
CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
|
DVYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKDLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQDWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTAGENLYFQGDYKDDDDKGHHHHHH
|
posex_set/posex_self_docking_set/7LCU_XTA/7LCU_XTA_protein.pdb
|
posex_set/posex_self_docking_set/7LCU_XTA/7LCU_XTA_ligand_start_conf.sdf
|
8DTD_PPF
|
O=C(O)P(=O)(O)O
|
MLNGINHLCFSVSNLEDSIEFYEKVLEGELLVRGRKLAYFNICGVWVALNEEIHIPRNEIYQSYTHIAFSVEQKDFESLLQRLEENDVHILKGRERDVRDCESIYFVDPDGHKFEFHSGTLQDRLNYYREDKPHMTFY
|
posex_set/posex_self_docking_set/8DTD_PPF/8DTD_PPF_protein.pdb
|
posex_set/posex_self_docking_set/8DTD_PPF/8DTD_PPF_ligand_start_conf.sdf
|
8W8J_W1Q
|
Nc1ncnc2cc(-c3cccc(S(=O)(=O)NC(=O)[C@@H]4CCCN4)c3)cc(F)c12
|
MGHHHHHHMRTSQYLLSTLKETPADAVVISHQLLLRAGMIRRLASGLYTWLPMGLRVLRKVETIVREEMNAAGALEVLMPAVQPAELWQESGRWEQYGPELLRLKDRHEREFCVGPTHEEVITDLARNELNSYKQLPINFYQIQTKFRDEIRPRFGLMRGREFIMKDAYSFHLSQDSLQQTYDGMYQAYSKIFSRLGLDFRPVQADNGSIGGSGSHEFHVLANSGEDDIVFSDSSDYAANIEKAEAVPRESARGSATEDMRLVDTPNTKTIAALVDGFQLPIEKTIKTLVVHGAEEGTLVALIVRGDHELNEIKAANQPLVASPLVFASEAEIRAAIGAGPGSLGPVNLPIACIVDRSVALMSDFAAGANIEDKHYFGVNWERDLPLPEVADLRNVVEGDPSPDGKGTLVIKRGIEVGHIFQLGTKYSEAMKLSVLSEQGKPVNLIMGCYGIGVSRVVAAAIEQNHDERGILWPSALAPFQIALVPLKYETESVKQATDKLYAELTAAGFEVLLDDRDKKTSPGVKFADMELIGIPHRIVISDRGLSEGVLEYKGRRDSESQNLPIGELMSFITEKLSR
|
posex_set/posex_self_docking_set/8W8J_W1Q/8W8J_W1Q_protein.pdb
|
posex_set/posex_self_docking_set/8W8J_W1Q/8W8J_W1Q_ligand_start_conf.sdf
|
7OLI_8HG
|
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
|
GSHMIARIIGEIGIEGARFIEENIDEQFKALRYLSKGIDSETFVKLVIANSLVSYQLTGKGEQWWWEFAKYFYGRDVKSIYLAYKEFLPNSRFNRRLIPQKLSRIRRVETFLSTLTEERIEEYYGDMSSLWGSIARALGVDKESKTVVFSVKMFGYAARIVLSTFNPYPMEIPIPEDSRIVKLTKKLTNEKPRKFWMKIARESGVPPLHIDSILWPLLGGASIDSAPPELRDKLAELIKIIR
|
posex_set/posex_self_docking_set/7OLI_8HG/7OLI_8HG_protein.pdb
|
posex_set/posex_self_docking_set/7OLI_8HG/7OLI_8HG_ligand_start_conf.sdf
|
7ZWL_K43
|
Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@H]2[C@H]1F)C[C@@H](n1cnc2c(N)ncnc21)[C@@H]3F
|
APAEISAVCEKGNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV|GSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQIGG
|
posex_set/posex_self_docking_set/7ZWL_K43/7ZWL_K43_protein.pdb
|
posex_set/posex_self_docking_set/7ZWL_K43/7ZWL_K43_ligand_start_conf.sdf
|
7Z4V_IB5
|
CC(C)(C)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1
|
GSMAHLRGFANQHSRVDPEELFTKLDRIGKGSFGEVYKGIDNHTKEVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYITRYFGSYLKSTKLWIIMEYLGGGSALDLLKPGPLEETYIATILREILKGLDYLHSERKIHRDIKAANVLLSEQGDVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDFKADIWSLGITAIELAKGEPPNSDLHPMRVLFLIPKNSPPTLEGQHSKPFKEFVEACLNKDPRFRPTAKELLKHKFITRYTKKTSFLTELIDRYKRWKSEGS
|
posex_set/posex_self_docking_set/7Z4V_IB5/7Z4V_IB5_protein.pdb
|
posex_set/posex_self_docking_set/7Z4V_IB5/7Z4V_IB5_ligand_start_conf.sdf
|
7HM7_EPE
|
O=S(=O)(O)CCN1CCN(CCO)CC1
|
MHHHHHHMVHITLDRNTANSWLIISKDRRQVRMGDTHQNVSDNKERFSNYPMVLGAQRFSSGKMYWEVDVTQKEAWDLGVCRDSVQRKGQFSLSPENGFWTIWLWQDSYEAGTSPQTTLHIQVPPCQIGIFVDYEAGVVSFYNITDHGSLIYTFSECVFAGPLRPFFNVGFNYSGGNAAPLKLCPLKM
|
posex_set/posex_self_docking_set/7HM7_EPE/7HM7_EPE_protein.pdb
|
posex_set/posex_self_docking_set/7HM7_EPE/7HM7_EPE_ligand_start_conf.sdf
|
8SBT_ZUY
|
C#CCCCn1c(Sc2c(C)cc(C)cc2C)nc2c(N)ncnc21
|
MGSSHHHHHHSSGLVPRGSHMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE
|
posex_set/posex_self_docking_set/8SBT_ZUY/8SBT_ZUY_protein.pdb
|
posex_set/posex_self_docking_set/8SBT_ZUY/8SBT_ZUY_ligand_start_conf.sdf
|
7VDU_65L
|
OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
|
GAMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
posex_set/posex_self_docking_set/7VDU_65L/7VDU_65L_protein.pdb
|
posex_set/posex_self_docking_set/7VDU_65L/7VDU_65L_ligand_start_conf.sdf
|
8FID_NE4
|
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
|
MAHHHHHHGSTQEHSTPSATDYRDAFAALAAPENNSNPYEYMRWLREHDPVHRSASGIFLLSRHADIYWALKATGDTFRGPSAGDLARLFPRAAISRSLNLLASTLAMKEPPTHTRLRRLISRDFTVRQIDSLRPSIVQVTQTRLGNIASSLEKGHVVNLHEVFSVVLPMLIFAELFGMTQADIFELAASIRTILEGLNPHASDEQLAASDAASLEVERYFEGLIEKKRREPQSDLVSVLVSTHDDDDDKLSDTELISMLWGILLGGFATTAAMIDHAILDMLAFPEQRRWLEGDAASVKAFIEEVLRYDAPAMFSSIPRIAQYDITIGDVTIPEGADVRVLLASGNRDPAAFPDPDRFDPSRFHGTAPGMSTYGHVLLSFGHGIHFCLGAQLARVQLAECLPVINARFPHLVLAGDPVREPSAFLRTFRSLPVRLDTSGR
|
posex_set/posex_self_docking_set/8FID_NE4/8FID_NE4_protein.pdb
|
posex_set/posex_self_docking_set/8FID_NE4/8FID_NE4_ligand_start_conf.sdf
|
8R5B_Y32
|
NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)O
|
GKEEKVELTLDPDTANPRLILSLDLKGVRLGERAQDLPNHPCRFDTNTRVLASCGFSSGRHHWEVEVGSKDGWAFGVARESVRRKGLTPFTPEEGVWALQLNGGQYWAVTSPERSPLSCGHLSRVRVALDLEVGAVSFYAVEDMRHLYTFRVNFQERVFPLFSVCSTGTYLRIWP
|
posex_set/posex_self_docking_set/8R5B_Y32/8R5B_Y32_protein.pdb
|
posex_set/posex_self_docking_set/8R5B_Y32/8R5B_Y32_ligand_start_conf.sdf
|
9BU1_A1ASN
|
CCCN1CC(COc2ccc([C@@H]3c4ccc(O)cc4CC4(CC4)N3C(=O)c3ccccc3)cc2)C1
|
HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS
|
posex_set/posex_self_docking_set/9BU1_A1ASN/9BU1_A1ASN_protein.pdb
|
posex_set/posex_self_docking_set/9BU1_A1ASN/9BU1_A1ASN_ligand_start_conf.sdf
|
8QBC_GEE
|
CCOC(=O)CN
|
MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKVGVTALTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQGG
|
posex_set/posex_self_docking_set/8QBC_GEE/8QBC_GEE_protein.pdb
|
posex_set/posex_self_docking_set/8QBC_GEE/8QBC_GEE_ligand_start_conf.sdf
|
7PK0_BYC
|
CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1
|
GMFLLQGAQMLQMLEKSLRKSLPMSLKVYGTVMHMNHGNPFNLKALVDKWPDFQTVVIRPQEQDMKDDLDHYTNTYHVYSEDLKNCQEFLDLPEVINWKQHLQIQSTQSSLNEVIQNLAATKSFKVKRSKNILYMASETIKELTPSLLDVKNLPVGDGKPKAIDPEMFKLSSVDPSHAAVVNRFWLFGGNERSLRFIERCIQSFPNFCLLGPEGTPVSWSLMDQTGEMRMAGTLPEYRAQGLVTHAIYQQAQCLLKRGFPVYSHVDPKNQIMQKMSQSLNHVPMPSDWNQWNCEPL
|
posex_set/posex_self_docking_set/7PK0_BYC/7PK0_BYC_protein.pdb
|
posex_set/posex_self_docking_set/7PK0_BYC/7PK0_BYC_ligand_start_conf.sdf
|
9BYJ_VSE
|
CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
|
MGHHHHHHIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP
|
posex_set/posex_self_docking_set/9BYJ_VSE/9BYJ_VSE_protein.pdb
|
posex_set/posex_self_docking_set/9BYJ_VSE/9BYJ_VSE_ligand_start_conf.sdf
|
7LEV_0JO
|
C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
|
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA|MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI
|
posex_set/posex_self_docking_set/7LEV_0JO/7LEV_0JO_protein.pdb
|
posex_set/posex_self_docking_set/7LEV_0JO/7LEV_0JO_ligand_start_conf.sdf
|
7MMS_FNR
|
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
|
SNILEMTKNYYDRSVSPVEYAYFDQSQNMRAINWNKIVDEKDLEVWNRVTQNFWLPENIPVSNDLPSWNELDDDWQQLITRTFTGLTLLDTVQSSIGDVAQIKNSLTEQEQVIYANFAFMVGVHARSYGTIFSTLCTSEQIEEAHEWVVDNEALQARPKALIPFYTADDPLKSKIAAALMPGFLLYGGFYLPFYLSARGKLPNTSDIIRLILRDKVIHNFYSGYKYQLKVAKLSPEKQAEMKQFVFDLLDKMIGLEKTYLHQLYDGFGLADEAIRFSLYNAGKFLQNLGYESPFTKEETRIAPEVFAQLSARADENHDFFSGSGSSYIIGTSEETLDEDWDF|SNILEMKELIVYFSTQSNNTHRFVQKLDAESIRIPIDEEERIKVDEDYVLIVPTYSGGKVTDAGQVDAHGAVPKQVIHFLNDPDNRKHCLGVISSGNTNFGDSFAIAGPVISYKLKVPLLYQFELIGTKEDVEEVNRIISETFNADQ
|
posex_set/posex_self_docking_set/7MMS_FNR/7MMS_FNR_protein.pdb
|
posex_set/posex_self_docking_set/7MMS_FNR/7MMS_FNR_ligand_start_conf.sdf
|
8ZU2_A1D85
|
Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCCNCC3)c2)cc(C(N)=O)c1N
|
HQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ
|
posex_set/posex_self_docking_set/8ZU2_A1D85/8ZU2_A1D85_protein.pdb
|
posex_set/posex_self_docking_set/8ZU2_A1D85/8ZU2_A1D85_ligand_start_conf.sdf
|
8G6P_API
|
N[C@H](CCC[C@H](N)C(=O)O)C(=O)O
|
HMMNLRPSDPVGASLRHLAEQVHAVPIGSVEVPDLHISGITLRSQDARRGDLFAALAGASAHGADHAADAVARGAVAVLTDSAGATRLDGTVPAPVLVHPNPRTVLGELAATVYGRPADRLRVIGITGTSGKTTTAYLVEAGLRAADRVPGLIGTVGVRIDGMDEPSALTTPEAPDLQALLAVMADRGVDTVVMEVSSHALSLHRVDGVRFAVGGFTNLSRDHLDFHPTMADYFAAKARLFDPQAPTCAERSVICIDDEAGRAMLAGAHRPVSVSATGQRADWVAEDVRFAGPTAQDFTAVDPAGVRHRLRVGLPGRFNIANCLLAVALLDAVGVSPAQAAPGLRTATVPGRLEPVDRGQDFLALVDYAHKPGALSAVLDSLRASATGRLAVVFGAGGNRDPGKREEMGRVAAERADLVVVTDDNPRDEDPAAIRAAIVAGAKSVAGQAQIVEIADRREAIDHAVRWAGAGDVVLIAGKGHESGQTRGGQTRPFDDRAELAAALVART
|
posex_set/posex_self_docking_set/8G6P_API/8G6P_API_protein.pdb
|
posex_set/posex_self_docking_set/8G6P_API/8G6P_API_ligand_start_conf.sdf
|
7W8X_8IK
|
Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1
|
GSHLEPTQLGGLVTDQLARLCDVARLDRTDTETYVQTLATSLGTAAERSLALPPTTATLLSDDHTPVEYSLAFLPGATPALRVLVEPGWDSGDLAENGRAGLRAIRAMADRWNFSTDQLDLLEDLFFPVAPAGPFALWCALELRPGGVPGVKVYLNPAARGRDRRAETLREALDRLGHRQAFAALPPADDYPFLALDLGEWAAPRVKVYCTHESLSAQEAGEYSRLAAADGRDQTTDFFHAVAGTDAGGTGQPSTRRALTCHSFTDTVTGRPSGFTLHMPVRSYVEHDGRARDRAADVLRRYGMDNDALDRALAAVTPRPLDDGVGLVAYVALVHQLGRDPRVTVYVSSEAYAVQPPRTALATGPGIGR
|
posex_set/posex_self_docking_set/7W8X_8IK/7W8X_8IK_protein.pdb
|
posex_set/posex_self_docking_set/7W8X_8IK/7W8X_8IK_ligand_start_conf.sdf
|
7OQN_U
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
|
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV|ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV
|
posex_set/posex_self_docking_set/7OQN_U/7OQN_U_protein.pdb
|
posex_set/posex_self_docking_set/7OQN_U/7OQN_U_ligand_start_conf.sdf
|
8AOZ_MZU
|
Nc1c([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n[nH]c1C(=O)O
|
MALDRPDRSGAVRVSAPARLSFTAISLDGSSLRRNGIAAMAVDRPGLTAEVREAADGIVAVTGTAEETARELAAALEALRKLWDGPAARVDVLEALPQHSGFGSKTSTLLAVGHAYGRLCGVEPDLRELARTLGRGRTSGASTGLSAYGGFLVDGGHVNPPDFAEAPQKYLRPSRFAQQVAPPKPVVRLDFPDWPVLVLLTHGRHLGGQEELEWFHSVAPIPAEESWRTSHLVFMGLAPAVLEQDFDAFCAAVNEITFTGHFKQAQIAFQGDAVADVLEAGRAAPSVDAIALSVTGPACFAFTKRPEDAERWAWELKNRGLIRDFWFTRANNQGLATTVVS
|
posex_set/posex_self_docking_set/8AOZ_MZU/8AOZ_MZU_protein.pdb
|
posex_set/posex_self_docking_set/8AOZ_MZU/8AOZ_MZU_ligand_start_conf.sdf
|
8OTM_VZI
|
O=C(NCc1cn(Cc2ccc(Oc3ccccc3)c(O)c2)nn1)c1cc2ccccc2oc1=O
|
GSMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
posex_set/posex_self_docking_set/8OTM_VZI/8OTM_VZI_protein.pdb
|
posex_set/posex_self_docking_set/8OTM_VZI/8OTM_VZI_ligand_start_conf.sdf
|
7T1G_E66
|
CN(C)c1cc(CN2CCOCC2)nc2nc(NCc3ccc(C(C)(C)C)cc3)nn12
|
MAHHHHHHMPRITQEISYNCDYGDNTFNLAIDIGGTLAKVVFSPIHSNRLMFYTIETEKIDKFMELLHSIIKEHNNGCYRMTHIIATGGGAFKFYDLLYENFPQIKGISRFEEMEGLIHGLDFFIHEIPDEVFTYNDQDGERIIPTSSGTMDSKAIYPYLLVNIGSGVSILKVTEPNNFSRVGGSSLGGGTLWGLLSLITGAQTYDQMLDWAQEGDNSSVDMLVGDIYGTDYNKIGLKSSAIASSFGKVFQNRMTSNKSLENNENKLYSSHESIEKNNGQMFKNPDICKSLLFAISNNIGQIAYLQAKINNIQNIYFGGSYTRGHLTTMNTLSYAINFWSQGSKQAFFLKHEGYLGAMGAFLSASRHSSTKKTST
|
posex_set/posex_self_docking_set/7T1G_E66/7T1G_E66_protein.pdb
|
posex_set/posex_self_docking_set/7T1G_E66/7T1G_E66_ligand_start_conf.sdf
|
8Y4B_A1LXB
|
C[C@@H]1O[C@](O)(C(=O)O)CC1=O
|
MRGSHHHHHHGSASTGRLAGKTVLITAAAQGIGRASTELFAREGARVIATDISKTHLEELASIAGVETHLLDVTDDDAIKALVAKVGTVDVLFNCAGYVAAGNILECDDKAWDFSFNLNAKAMFHTIRAVLPGMLAKKAGSIVNIASAASSVKGVANRFAYGASKAAVVGLTKSVAADFVSQGIRCNAICPGTIESPSLNQRISTQAKETGKSEDEVRAAFVARQPMGRIGKAEEVAALALYLASDESNFTTGSIHMIDGGWSN
|
posex_set/posex_self_docking_set/8Y4B_A1LXB/8Y4B_A1LXB_protein.pdb
|
posex_set/posex_self_docking_set/8Y4B_A1LXB/8Y4B_A1LXB_ligand_start_conf.sdf
|
7YQR_NCA
|
NC(=O)c1cccnc1
|
MGSSHHHHHHSQGSMHYLDNLLLNTDSYKASHWLQYPPGTDASFFYVESRGGVYDQTAFFGLQSILKEAINRPVTHADIDDAKALLAAHGEPFNEAGWRDIVDRLGGQLPIRIRAVPEGCVVPTHNVLMTIESTDAKAFWVPSYLETLLLRVWYPVTVATVSWQVKQIVRDFLQRTSDDPEGQLPFKLHDFGARGVSSLGSAALGGAAHLVNFLGTDTLSALLLARAHYHTPVAGYSIPAAEHSTITSWGREREVDAYRNMLTQFARPGAIVAVVSDSYDIYRAIREHWGTTLREEIIASGATVVIRPDSGDPVDVVEQCLLLLDEAFGHQVNGKGYKVLNHVRVIQGDGINPQSLRAILERITAAGYAADNVAFGMGGALLQKVDRDTQKFALKCSAVRVDGAWIDVYKDPITDQGKQSKRGRLTLLRDRATGQYRSALLDEVATHAGDSDDALVTVWENGQMLREWTLEQVRAHADAARL
|
posex_set/posex_self_docking_set/7YQR_NCA/7YQR_NCA_protein.pdb
|
posex_set/posex_self_docking_set/7YQR_NCA/7YQR_NCA_ligand_start_conf.sdf
|
7B56_ANP
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
|
SMMATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQILEAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLKGAILAAMLATRNFSG|SNATDTAEQVIASFRILASDKPYILAEELRRELPPDQAQYCIKRMPAYSGPGSVPGALDYAAFSSALYGESDL
|
posex_set/posex_self_docking_set/7B56_ANP/7B56_ANP_protein.pdb
|
posex_set/posex_self_docking_set/7B56_ANP/7B56_ANP_ligand_start_conf.sdf
|
7ZWG_R7W
|
O=C1NC(=O)/C(=C/c2ccc3ncccc3c2)S1
|
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK
|
posex_set/posex_self_docking_set/7ZWG_R7W/7ZWG_R7W_protein.pdb
|
posex_set/posex_self_docking_set/7ZWG_R7W/7ZWG_R7W_ligand_start_conf.sdf
|
8WWQ_XQ8
|
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
|
MGTEAKEKPESHPMNGGDDSKSYAQNSSYQKGVIEAAKAEVLLAIKEKLDFKTDWPRTFVIADYGCSTGPNTFFAMQNIVEAVELKNKSLQKPPIVDFHVFFNDLVDNDFNTLFKSLPSARNYFAAAVPGSFYERLFPKASLHLANSSYALHWLSKVPEEVRDQNSLAWNKSRTYCSGTNKEVTGAYFAQFRKDLNRFLNARAEELVGGGLLVIQLPGVPSGALPFNTGAGFLQELLGPCLFEMADLGFISHEKVYSFNLPMYFPSIEELNLVIKGNGHFTAEKIKILNHPMQQLLFDAKMTCLQFRSIFEGFIKDHFEIDIVDQLFDLYAKKLEESCSIFDQEIRKDVDLFVLLKRVLEHHHHHH
|
posex_set/posex_self_docking_set/8WWQ_XQ8/8WWQ_XQ8_protein.pdb
|
posex_set/posex_self_docking_set/8WWQ_XQ8/8WWQ_XQ8_ligand_start_conf.sdf
|
8W4S_AJR
|
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
|
MGSSHHHHHHSSGLVPRGSHMEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
|
posex_set/posex_self_docking_set/8W4S_AJR/8W4S_AJR_protein.pdb
|
posex_set/posex_self_docking_set/8W4S_AJR/8W4S_AJR_ligand_start_conf.sdf
|
7N60_ANN
|
COc1ccc(C(=O)O)cc1
|
TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRDLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA
|
posex_set/posex_self_docking_set/7N60_ANN/7N60_ANN_protein.pdb
|
posex_set/posex_self_docking_set/7N60_ANN/7N60_ANN_ligand_start_conf.sdf
|
7F10_0BJ
|
COC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O
|
MGSSHHHHHHSSGLVPRGSHMPAPAEVQAATLEKFIQGWAGWTPDGFLANWSEDCTQKTLPFSSGVPLRTRADTEKLFPVLMSLMSNFTLDIHNVVHDAPQGKAVIYALTKADTPFGPYRNEHAIFLWFNEIGDRVQKIEEMFDAVVIQEFLPKLDKYVADNKMQLGAKFS
|
posex_set/posex_self_docking_set/7F10_0BJ/7F10_0BJ_protein.pdb
|
posex_set/posex_self_docking_set/7F10_0BJ/7F10_0BJ_ligand_start_conf.sdf
|
7CQS_GJL
|
Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
|
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYE
|
posex_set/posex_self_docking_set/7CQS_GJL/7CQS_GJL_protein.pdb
|
posex_set/posex_self_docking_set/7CQS_GJL/7CQS_GJL_ligand_start_conf.sdf
|
5S9U_FAD
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
|
GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPDSNL
|
posex_set/posex_self_docking_set/5S9U_FAD/5S9U_FAD_protein.pdb
|
posex_set/posex_self_docking_set/5S9U_FAD/5S9U_FAD_ligand_start_conf.sdf
|
7V43_C4O
|
Cc1ccc(Cl)cc1
|
MTTVESNTTAAIPDEIARQIVLPEGHKDNVPLFEAYRWLRENQPLGQARVEGYDPLWLITKYADLMEVERQPQIFAAGGGEDKGSNNPILANQAGDEFTRQLLGGNLRILDALPYLDQPEHSVVKDVAFDWFRPANLKKWEDRIRETARASIDRLLAGGPDLDAVQEFAVFFPLRVIMSLFGVPEEDEPRMMALTQDFFGVADPDAQRDDIEALSPDAAAQQWAATIADFYAYFDVLVESRRAEPRDDLATLIAVAKDENGEYFPKTFAYGWFVAIATAGHDTTASTLAGCLQSLAAHPEVLDRVKGDPDLIPDLVNESLRIVSPVKHFTRVALQDYEMRGQKIKAGDRLMLLFQSGNRDAEVFDRPDDFDIDRRPNKHIAFGYGPHMCIGQHLAKLELKVMLQELLPHLERVEVSGEPKLIQTNFVGGLRKLPVHLTFS
|
posex_set/posex_self_docking_set/7V43_C4O/7V43_C4O_protein.pdb
|
posex_set/posex_self_docking_set/7V43_C4O/7V43_C4O_ligand_start_conf.sdf
|
7YDA_IRV
|
O=C(CCCCn1ccnc1)N[C@@H](Cc1ccccc1)C(=O)O
|
MGMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLVTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEVMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH
|
posex_set/posex_self_docking_set/7YDA_IRV/7YDA_IRV_protein.pdb
|
posex_set/posex_self_docking_set/7YDA_IRV/7YDA_IRV_ligand_start_conf.sdf
|
7SZF_D82
|
N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CC[C@H](O)[C@]23N1
|
MTTADLILINNWYVVAKVEDCRPGSITTAHLLGVKLVLWRSHEQNSPIQVWQDYCPHRGVPLSMGEVANNTLVCPYHGWRYNQAGKCVQIPAHPDMVPPASAQAKTYHCQERYGLVWVCLGNPVNDIPSFPEWDDPNYHKTYTKSYLIQASPFRVMDNSIDVSHFPFIHEGILGDRNHAEVEDLEVKVDKDGLTMGKYQVHTSKFNNSTKDDSMVNWFRLSHPLCQYCSTEASEMRTVDLMVVTPIDEDNSVLRYLIMWNGSKTLESKILADYDQVIEEDIRILHSQQPTRLPLLSPKQINTQGLPQEIHVPSDRCTVAYRRWLKELGVTYGVC
|
posex_set/posex_self_docking_set/7SZF_D82/7SZF_D82_protein.pdb
|
posex_set/posex_self_docking_set/7SZF_D82/7SZF_D82_ligand_start_conf.sdf
|
8HVZ_80I
|
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(O)O)cc12
|
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFFDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
|
posex_set/posex_self_docking_set/8HVZ_80I/8HVZ_80I_protein.pdb
|
posex_set/posex_self_docking_set/8HVZ_80I/8HVZ_80I_ligand_start_conf.sdf
|
8BAM_QBF
|
COc1cc(CCCO)cc(OC)c1O
|
MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPELGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQQLDWVPNGGHIGFVPVSAPDGREAMKQFEMVRNRANEYNKDYMASFVIGLREMYHVCLFIYDTADPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWPQRFRGQNL
|
posex_set/posex_self_docking_set/8BAM_QBF/8BAM_QBF_protein.pdb
|
posex_set/posex_self_docking_set/8BAM_QBF/8BAM_QBF_ligand_start_conf.sdf
|
8WDX_W6K
|
Cc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
posex_set/posex_self_docking_set/8WDX_W6K/8WDX_W6K_protein.pdb
|
posex_set/posex_self_docking_set/8WDX_W6K/8WDX_W6K_ligand_start_conf.sdf
|
7DUB_HKU
|
CC(C)n1ccnc1C(=O)O
|
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
|
posex_set/posex_self_docking_set/7DUB_HKU/7DUB_HKU_protein.pdb
|
posex_set/posex_self_docking_set/7DUB_HKU/7DUB_HKU_ligand_start_conf.sdf
|
8DL4_SKX
|
CCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1
|
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIYDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKELTYDLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYHVLVSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKGVSSPYLPFGGGRHRCIGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPDFTSMVTLPTGPAKIIWEKRNPEQKIGGRHHHHHH
|
posex_set/posex_self_docking_set/8DL4_SKX/8DL4_SKX_protein.pdb
|
posex_set/posex_self_docking_set/8DL4_SKX/8DL4_SKX_ligand_start_conf.sdf
|
8PVS_GLA
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
|
SGTIAVKVPASSLLMTRQETGETRLDRSFSNAGLSIGGKKYATGIGTHATSMIPLPVPENPKVLRLEGACGIDDGADGDGSVEFRVMSGSEVLWSSGVMRRGMAAKKFSIPVAENGIRHLYLMADRVDNNSYDHADWVDLAWKTTGSGQGMKGAVVNASEFGMVPGVRKDQGPALRAAVSALRRQGGGVLNIPRGIYHFYPEGALNMSFHISNHDQPLIHPVCVPLADLRNVRVEGNGSLFLFHGKVVPLLVMDSENVSINRLSVDYERSWCTEARVVKTDDRFTEVEIDKKAYPYEIRNNRFVFQGKGWEEGMGSCMAFEKGTGHIIANTSDIGWNGHVEPLGGSRLRLSWNLRQKGIKPGDTLVLRNYNRPHPGCVVYRARKTSLNDVSLHQSSGMALLVQRSEDFHMKGGGVMVRKGTGRVHTAGADATHFSNTRGGIVVEKALFEGMMDDAINVHSTCLGVMEVVDSHTLKCKYMHRQAVGFEVFLPGEKIRFINGPTLEPGGTATVKTAVKKNSAEMVITVEEPLPSSVRAGDAVENADFYPSVVFRNNIVRNNRARGSLFTTPERVLVEGNLFDHSSGSAILLAGDAQGWYESGACHEVVIRKNTFINNLTSRYQFTNAIISIYPEVKQLDRQRDYYHRNVLIENNVFKTFDVPLLFAISTDNLKFINNKVIYNDEFKGWGQKPFQFRRCANILIKDNKVLPPRTWTLEDCKLENTPSDQVRFGG
|
posex_set/posex_self_docking_set/8PVS_GLA/8PVS_GLA_protein.pdb
|
posex_set/posex_self_docking_set/8PVS_GLA/8PVS_GLA_ligand_start_conf.sdf
|
8YTP_A1LZO
|
O=C(O)CNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1
|
GSAQAVVTQESALTTSPGETVTLTCRSSTGAVISSNFVSWVQEKPDHLFTGLIGGNKNRAPGVPARFSGSLIGDKAVLTITGAQTEDEAIYFCALWYSNHWVFGGGTKLTVLGQGGGGSGGGGSGGGGSQVQLQQPGAELAKPGASVQLSCKGSGYTFPNYWMHWVTQRPGRGLEWIGRIDPNSGFIRYDERFKTKATLTVDKPSSTAYMQLSSLTSDDSAVYFCARGCYGCIHFDYWGQGTTLTVSS
|
posex_set/posex_self_docking_set/8YTP_A1LZO/8YTP_A1LZO_protein.pdb
|
posex_set/posex_self_docking_set/8YTP_A1LZO/8YTP_A1LZO_ligand_start_conf.sdf
|
7ROR_69X
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
|
GMETTDTKREEQEIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYDGFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLKKIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSFNINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQRKVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDDSESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGDKTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKNLLNEIKKYKVTK
|
posex_set/posex_self_docking_set/7ROR_69X/7ROR_69X_protein.pdb
|
posex_set/posex_self_docking_set/7ROR_69X/7ROR_69X_ligand_start_conf.sdf
|
8QC4_TXR
|
O=C(O)c1cccc(-c2ccc(C(=O)O)o2)c1
|
HMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVARQ
|
posex_set/posex_self_docking_set/8QC4_TXR/8QC4_TXR_protein.pdb
|
posex_set/posex_self_docking_set/8QC4_TXR/8QC4_TXR_ligand_start_conf.sdf
|
7S6V_8II
|
OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
|
SMSLNAADAADERSRKEMDRFQVERMAGQGTFGTVQLGKEKSTGMSVAIKKVIQDPRFRNRELQIMQDLAVLHHPNIVQLQSYFYTLGERDRRDIYLNVVMEYVPDTLHRCCRNYYRRQVAPPPILIKVFLFQLIRSIGCLHLPSVNVCHRDIKPHNVLVNEADGTLKLCDFGSAKKLSPSEPNVAYICSRYYRAPELIFGNQHYTTSVDIWSVGCIFAEMMLGEPIFRGDNSAGQLHEIVRVLGCPSREVLRKLNPSHTDVDLYNSKGIPWSSVFCDHSLKDAKEAYDLLSALLQYLPEDRMKPYEALCHPYFDELHDSATKLPNNKDLPEDLFRFLPSEIEVMSEAQKAKLVRK
|
posex_set/posex_self_docking_set/7S6V_8II/7S6V_8II_protein.pdb
|
posex_set/posex_self_docking_set/7S6V_8II/7S6V_8II_ligand_start_conf.sdf
|
7FVW_IQH
|
O=C(O)c1csc(CCc2cccc(Cl)c2)n1
|
GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
posex_set/posex_self_docking_set/7FVW_IQH/7FVW_IQH_protein.pdb
|
posex_set/posex_self_docking_set/7FVW_IQH/7FVW_IQH_ligand_start_conf.sdf
|
8EH0_QOX
|
[O-][n+]1cccc2ccccc21
|
MKGNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIHLEHHHHHH
|
posex_set/posex_self_docking_set/8EH0_QOX/8EH0_QOX_protein.pdb
|
posex_set/posex_self_docking_set/8EH0_QOX/8EH0_QOX_ligand_start_conf.sdf
|
7ROU_66I
|
Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
|
GMGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKIYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRVSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDSKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGIDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTAYVDLEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPSKQKPMAKGPAKNSEPEEVI
|
posex_set/posex_self_docking_set/7ROU_66I/7ROU_66I_protein.pdb
|
posex_set/posex_self_docking_set/7ROU_66I/7ROU_66I_ligand_start_conf.sdf
|
7XJM_SPD
|
NCCCCNCCCN
|
AMAKDQELYFYNWSEYIPSEVLEDFTKETGIKVIYSTYESNESMYAKLKTQGAGYDLVVPSTYFVSKMRKEGMLQEIDHSKLSHFKDLDPNYLNKPFDPGNKFSIPYIWGATGIGINTDMLDKKSLKNWGDLWDAKWAGQLMLMDDAREVFHIALSKLGYSPNTTNPKEIKAAYRELKKLMPNVLVFNSDFPANPYLAGEVSLGMLWNGSAYMARQEGAPIQIIWPEKGTIFWMDSISIPAGAKNIEAAHKMIDFLLRPENAAKIALEIGYPTPVKTAHDLLPKEFANDPSIYPPQSVIDNGEWQDEVGEASVLYDEYFQKLKVND
|
posex_set/posex_self_docking_set/7XJM_SPD/7XJM_SPD_protein.pdb
|
posex_set/posex_self_docking_set/7XJM_SPD/7XJM_SPD_ligand_start_conf.sdf
|
7Y9L_6VP
|
N#Cc1cc([N+](=O)[O-])ccc1O
|
AIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFFGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTFPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGG
|
posex_set/posex_self_docking_set/7Y9L_6VP/7Y9L_6VP_protein.pdb
|
posex_set/posex_self_docking_set/7Y9L_6VP/7Y9L_6VP_ligand_start_conf.sdf
|
8CNR_MRD
|
C[C@@H](O)CC(C)(C)O
|
MRPSKMFCYQCQETAKNTGCTIIGVCGKKDNVANLQDLLVYTVKGLAVVRENLGYSNDKTDRYIVDALFTTITNVNFDDKDIIEKIKEGLALREEAASKSTCPGCGGDLPDCATWTADSDDEIIKKANSLEVSVLATENEDVRSLRELLTYGVKGIAAYLHHAMVLGYDNKDIHKFIRKALVATTDDSLSADELTALVLECGKYAVDTMALLDKANTETYGHPEITEVDIGVRNNPGILISGHDLKDLEQLLEQTKGTGVDVYTHSEMLPAHYYPAFKKYDHFVGNYGGSWWRQKEEFEAFNGPIVMTTNCLVPPAESYKDRIYTTGVVGFPGLKRIPEDENGNKDFSEVIEQAKKCAPPKQLETGKIVGGFAHNQVLALADKVVEAVKSGAIRKFVVMAGCDGRHPSREYYTEFAKKLPNDTVILTAGCAKYRYNKLGLGDIGGIPRVLDAGQCNDCYSLAVIALKLKEVFELDDINDLPIAFNVAWYEQKAVAVLLALLYLGVKDIVLGPTLPAFLSPNVAKVLVEKFGISGITTVDEDIERLINK
|
posex_set/posex_self_docking_set/8CNR_MRD/8CNR_MRD_protein.pdb
|
posex_set/posex_self_docking_set/8CNR_MRD/8CNR_MRD_ligand_start_conf.sdf
|
7ERD_JBO
|
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
|
MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ
|
posex_set/posex_self_docking_set/7ERD_JBO/7ERD_JBO_protein.pdb
|
posex_set/posex_self_docking_set/7ERD_JBO/7ERD_JBO_ligand_start_conf.sdf
|
7V8W_MLA
|
O=C(O)CC(=O)O
|
MGNAVVVKKDFRIDLENELFIRGEVTLVEDQIKKPVLVISHGFRGYKDWGFWPYVAAWFAERGFYVVHFDFSRVGALNSGADEASVQKLSTVSRELSDLDAILSNLREHRLPLAEQAETERISLLGHARAGGSNIIFAAEHSYIGSVIAWNGGPPPKAAAGNPNPFINDDVEHNKQRFDTARLLASLTAPVLIIQGGKDREALLEGQQLLKEAAPNQTYISIPDADHSFGGEHPFHHTTPYLEEALEVTHSFITKHYLEHHHHHH
|
posex_set/posex_self_docking_set/7V8W_MLA/7V8W_MLA_protein.pdb
|
posex_set/posex_self_docking_set/7V8W_MLA/7V8W_MLA_ligand_start_conf.sdf
|
7EJ3_DPO
|
O=P([O-])([O-])OP(=O)([O-])[O-]
|
MSAESVAATPESAGGHIRLTSHSGGVGALPIHWGAPTASERGPVVGTTTNRAHRNVIGTHSGSYSIYRALAVASGALSRHHKADLTDTAPTNIIGPYPQWSQPGKIVSLDPWGATVAEVFAAELAAGHDIRPSIAVTKAHVILPEVMEAIQKGRLHPDGRFLLPSGAALVTKAAIEPVWHLPGVAERFHCSETDLRRVLFEETGGMYPELVTRSDLEVFLPPIGGQTVYIFGDARDLADPGVELTARVHDECNGSDVFGSDICTCRPYLTHAIEECIQGAQRGGVGLVAYSRKEGRALGEVTKFLVYNARKRQVGGDTADQYFARTECVAGVQDMRFQEMMPDVLHWLGVRKIHRLVSMSNMKYDAITGSGIEVVERVDLPADLIPADARVEIDAKMAAGYFTPGAVPDADELAKVKGRELDG
|
posex_set/posex_self_docking_set/7EJ3_DPO/7EJ3_DPO_protein.pdb
|
posex_set/posex_self_docking_set/7EJ3_DPO/7EJ3_DPO_ligand_start_conf.sdf
|
8F81_XJN
|
CCCCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
|
MAHHHHHHMTSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL
|
posex_set/posex_self_docking_set/8F81_XJN/8F81_XJN_protein.pdb
|
posex_set/posex_self_docking_set/8F81_XJN/8F81_XJN_ligand_start_conf.sdf
|
7VWF_K55
|
CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
|
GSHMPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY
|
posex_set/posex_self_docking_set/7VWF_K55/7VWF_K55_protein.pdb
|
posex_set/posex_self_docking_set/7VWF_K55/7VWF_K55_ligand_start_conf.sdf
|
8K5I_GS1
|
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
|
GAGAGAGAGAGMDSTLPVYSVAGAPEALALRAGPPASVRAALLAARRRTLDLADDFRAALGDAYPGIGYAPELNPPLWELGHVAWFQEWWIGRNRQRARGVACEPDHAREPSLLPQADAWYDSGRVAHRTRWALPLPDAEATRDYLERTLAQTLALLDELPPDAHDDALYFFRLVALHEAMHAEAAAYMAEGLGIALREGGVAPQLAEDAELELPAQRLRMGSDAGTGFAFDNELLSHDVSIEPLRIDAQAVSWARFLPFVEAGGYEHPAWWSDAGRDWLARQLLRHPAHLRAAGTGWQQRRGGRWLPLDPQGAAVHLNAHEAEAWCRWAGRRLPTEAEWECAALTLPGFAWGRVWEWTSSPFEPYPGFAPHPYRDYSAPWFGTRRVLRGACHATSAALAHARYRNFFEPHRRDIFAGFRSCRAPGG
|
posex_set/posex_self_docking_set/8K5I_GS1/8K5I_GS1_protein.pdb
|
posex_set/posex_self_docking_set/8K5I_GS1/8K5I_GS1_ligand_start_conf.sdf
|
7PUU_84O
|
COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
|
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ
|
posex_set/posex_self_docking_set/7PUU_84O/7PUU_84O_protein.pdb
|
posex_set/posex_self_docking_set/7PUU_84O/7PUU_84O_ligand_start_conf.sdf
|
7WC3_8QU
|
O=C(O)[C@H]1CCCN(c2ccc([N+](=O)[O-])c3nonc23)C1
|
MCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
posex_set/posex_self_docking_set/7WC3_8QU/7WC3_8QU_protein.pdb
|
posex_set/posex_self_docking_set/7WC3_8QU/7WC3_8QU_ligand_start_conf.sdf
|
9DT7_HSX
|
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
|
MAHHHHHHMSKPTQQGITFSKNDVEIIARETLYRGFFSLDLYRFRHRLFNGGMSGEITREIFERGHAAVLLPFDPVRDEVVLVEQIRIAAYDTSESPWLLEMVAGMIEAGETVEDVARREALEEAGLEVGRTKPILSYLASPGGTSERLSILVGEVDASTAKGIHGLAEENEDIRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHYHNLRNEWTK
|
posex_set/posex_self_docking_set/9DT7_HSX/9DT7_HSX_protein.pdb
|
posex_set/posex_self_docking_set/9DT7_HSX/9DT7_HSX_ligand_start_conf.sdf
|
8JBN_U7C
|
O=C(O)c1cc(-c2c[nH]c3ccccc23)on1
|
GPLGSPGIPNQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRS
|
posex_set/posex_self_docking_set/8JBN_U7C/8JBN_U7C_protein.pdb
|
posex_set/posex_self_docking_set/8JBN_U7C/8JBN_U7C_ligand_start_conf.sdf
|
8HGB_L6X
|
COc1ccc(C(=O)O)cc1O
|
MGMISNSSAESISAPPNDSTIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVGNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARLEGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPALEHHHHHH
|
posex_set/posex_self_docking_set/8HGB_L6X/8HGB_L6X_protein.pdb
|
posex_set/posex_self_docking_set/8HGB_L6X/8HGB_L6X_ligand_start_conf.sdf
|
7FCB_OGA
|
O=C(O)CNC(=O)C(=O)O
|
MPQLHYVPYDTPVEDVMRILKESGTLVIRNFLDQNTVQKVQDEVDDYVRNWNPGPGSKTKQPSNLSLMSKTYRCEVLNHPWMHAICERMFGPTYGDYWFNGGSILHLEPGENTQPIHQDHVFYQISKWRRPTDPDLTINFTMALTEFTVENGGTRVCPGSHLWENGHASPAEEDMVPVLMQPGDALILPGSMWHSAGANRTSEYRRGFATSFHPCHFTPIESHHHLPREMVEEMTPLVQKMLGFRTLNLHNNVKVWKAGEGNLEDATGLKSVAAKLAAALEHHHHHH
|
posex_set/posex_self_docking_set/7FCB_OGA/7FCB_OGA_protein.pdb
|
posex_set/posex_self_docking_set/7FCB_OGA/7FCB_OGA_ligand_start_conf.sdf
|
8AY3_OE3
|
CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21
|
MNNNKAEADTSSSMADPETRPTYTTHHLAIPSGVTQDEFDELKQSVVEFHTYQLSQNQCSSLLAQRIRAPNDVVWSIVRRFDQPQTYKHFIKSCSVSDNFTMAVGSTRDVNVISGLPAATSTERLDILDDDRQVTGFSIIGGEHRLRNYRSVTSVHGFNRDGAICTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLVSVAESQVI|RSVYELDCIPLWGVVSIQGNRSEMEDAFAVSPHFLKLPIKMLMGDHAGMSPSLTHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELCKRNTGEGRQVQWDKVFTSCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQRKFKTRT
|
posex_set/posex_self_docking_set/8AY3_OE3/8AY3_OE3_protein.pdb
|
posex_set/posex_self_docking_set/8AY3_OE3/8AY3_OE3_ligand_start_conf.sdf
|
7E46_98B
|
C[C@H](N)c1ccccc1
|
MTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
|
posex_set/posex_self_docking_set/7E46_98B/7E46_98B_protein.pdb
|
posex_set/posex_self_docking_set/7E46_98B/7E46_98B_ligand_start_conf.sdf
|
8P8Z_X6U
|
CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(C#N)c3)c(C(=O)O)[nH]c12
|
MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE
|
posex_set/posex_self_docking_set/8P8Z_X6U/8P8Z_X6U_protein.pdb
|
posex_set/posex_self_docking_set/8P8Z_X6U/8P8Z_X6U_ligand_start_conf.sdf
|
8GDI_0GV
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
|
GLLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFWPPIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIENHPDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDLTTDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSSEIAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAVEEIVRWASPVVYMRRTLSQDVDLRGTKMAAGDKVTLWYCSANRDEEKFADPWTFDVTRNPNPQVGFGGGGAHFCLGANLARREIRVVFDELRRQMPDVVATEEPARLLSQFIHGIKRLPVAWS
|
posex_set/posex_self_docking_set/8GDI_0GV/8GDI_0GV_protein.pdb
|
posex_set/posex_self_docking_set/8GDI_0GV/8GDI_0GV_ligand_start_conf.sdf
|
7U70_LW0
|
O=C(N[C@@H]1C[C@H](c2nnn[nH]2)c2ccccc21)c1cccc(F)c1
|
QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
|
posex_set/posex_self_docking_set/7U70_LW0/7U70_LW0_protein.pdb
|
posex_set/posex_self_docking_set/7U70_LW0/7U70_LW0_ligand_start_conf.sdf
|
8A0S_KOX
|
O=C1N=CCC(SCc2ccccc2Cl)=N1
|
GSHMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
posex_set/posex_self_docking_set/8A0S_KOX/8A0S_KOX_protein.pdb
|
posex_set/posex_self_docking_set/8A0S_KOX/8A0S_KOX_ligand_start_conf.sdf
|
8OZ8_NM2
|
C[N+](C)(C)CCCC(=O)O
|
MEIKRVGSQASGKGPADWFTGTVRIDPLFQAPDPALVAGASVTFEPGARTAWHTHPLGQTLIVTAGCGWAQREGGAVEEIHPGDVVWFSPGEKHWAGAAPTTAMTHLAIQERLDGKAVDWMEHVTDEQYRR
|
posex_set/posex_self_docking_set/8OZ8_NM2/8OZ8_NM2_protein.pdb
|
posex_set/posex_self_docking_set/8OZ8_NM2/8OZ8_NM2_ligand_start_conf.sdf
|
7UGH_2PG
|
O=C(O)[C@@H](CO)OP(=O)(O)O
|
MAHHHHHHQKLVEDALNECYNANASDPVGFLGHFFLNRGKKGAVNRVDKLVGREILDSRGNPTVEVDVYANGQKRPVATASAPSGASTGSNEAHELRDGDKSRYLGKGVLKAVKNVNDVLGKAVEGKSLENLTELDQALIDADGDELKSNLGGNAITACSFALATAGAAVRNEELFLYLARAFHGADKFENLKFRLPTPMVNILNGGKHAGGRLQIQEFMILPKENQPFREKVRCVAEVYQHLGKILAERAGPSAKNVGDEGGFAPNLETADEALNYIEEAIGKAGYKVGEDVFLALDAASSEFYNSDTKKYEITQQKEFLTSEEMVEYYVQLVNRHPAIISIEDGLEEKDYEGWKLLTERLGSKIMLVGDDLYTTNTRLIKQGIEEKWANALLLKVNQIGTITEAMNAARMIFNVGQKVIVSHRSGETATTLISDLVVGIGATHIKTGATARGERVSKYNRLLQIEEYLEQHGLLA
|
posex_set/posex_self_docking_set/7UGH_2PG/7UGH_2PG_protein.pdb
|
posex_set/posex_self_docking_set/7UGH_2PG/7UGH_2PG_ligand_start_conf.sdf
|
8PQ9_9JI
|
Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
|
GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH
|
posex_set/posex_self_docking_set/8PQ9_9JI/8PQ9_9JI_protein.pdb
|
posex_set/posex_self_docking_set/8PQ9_9JI/8PQ9_9JI_ligand_start_conf.sdf
|
8XJQ_4NS
|
O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1
|
MATVDRYLRQPWSVVHGIPMVCAFAPNWERVDNFQSRPEDIVVATFPKSGTTWVSEIVDMILQGGDPEKCKRDAIVNRVPMLEFAAPGEMPTGSEVLATMPSPRVVKSHLPAHILPKSFWDNGCKIIYVGRNAKDVAVSFYHFDLMNKFEQHPGTWDQYLEAFMAGKVAYGSWFDHVRGYWERRQEHPILYLFYEDMKEDLRREITKVAQFLGQELTEVALDAIAHHTSFEAMRDNPSTNYSTVPSHLMDHGVSPFMRKGITGDWKNHFTVAQNAHFDQYYAQKMAGTDLRFRTEI
|
posex_set/posex_self_docking_set/8XJQ_4NS/8XJQ_4NS_protein.pdb
|
posex_set/posex_self_docking_set/8XJQ_4NS/8XJQ_4NS_ligand_start_conf.sdf
|
8CKQ_UZX
|
NC(=O)c1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
|
MTRCLMFTLLFLVSSLISTVGLPVEPPAELLQLGGGDVGGGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSARGFRVSARGHGHSISGQAQAAGGVVVDMSRGRGPGAAVARALPVHSAALGGHYVDVWGGELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQISNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALERAPKRVRWIRALYSNFSEFTADQERLISLGSGGGRRFDYVEGFVVAAEGLINNWRSSFFSPQNPVKLTSLKHHSSVLYCLEVTKNYDDETAGSVDQDVDTLLGELNFLPGTVFTTDLPYVDFLDRVHKAELKLRAKGMWEVPHPWLNLFVPASRIADFDRGVFRGVLGGRTAGAGGPVLIYPMNKHKWDPRSSAVTPDEEVFYLVAFLRSALPGAPESLEALARQNQRILDFCAGTGIGAKQYLPGHKARHEWAEHFGAARWDRFARLKAEFDPRAILAAGQGIFRPPGSPALAADS
|
posex_set/posex_self_docking_set/8CKQ_UZX/8CKQ_UZX_protein.pdb
|
posex_set/posex_self_docking_set/8CKQ_UZX/8CKQ_UZX_ligand_start_conf.sdf
|
8AZN_RVK
|
CO[C@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
|
GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK
|
posex_set/posex_self_docking_set/8AZN_RVK/8AZN_RVK_protein.pdb
|
posex_set/posex_self_docking_set/8AZN_RVK/8AZN_RVK_ligand_start_conf.sdf
|
8U2D_UQX
|
CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1
|
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
|
posex_set/posex_self_docking_set/8U2D_UQX/8U2D_UQX_protein.pdb
|
posex_set/posex_self_docking_set/8U2D_UQX/8U2D_UQX_ligand_start_conf.sdf
|
9GGJ_FUM
|
O=C(O)/C=C/C(=O)O
|
SNAKEVKLWGGRFEESVTEKVEKFTESISFDKVLYKQDIMGSKAHASMLAHQGLITDSDKDSILRGLDDIERQIEANKFEWRTDREDVHMNIEAALTDLIGEPAKKLHTARSRNDQVATDFRLWCRDAIDTIIVKIRNLQRALVELALKNEALIVPGYTHLQRAQPVLLPHVLLTFVEQLERDAGRYVDCRARLNFSPLGACALAGTGLPIDRFMTANALGFTEPMRNSIDAVSDRDFVLEFLYTNANTGIHLSRLGEEWVLWASEEFGFMTPSDSVSTGSSIMPQKKNPDPMELVRGKSARVIGDLVTVLTLCKGLPLAYNRDFQEDKEPMFDSTKTIMGMIDVSAEFAQNVTFNEDRIKKSLPAGHLDATTLADYLVKKGMPFRSSHDIVGKLVGVCVSKGCELQNLSLEEMKKLSPVFEEDVFGFLGVENSVNKFSSYGSTGSNCVAEQLGYWVNKLNITST
|
posex_set/posex_self_docking_set/9GGJ_FUM/9GGJ_FUM_protein.pdb
|
posex_set/posex_self_docking_set/9GGJ_FUM/9GGJ_FUM_ligand_start_conf.sdf
|
7A4Q_QY2
|
CO/N=C1/NC(=O)C(Cc2ccc3ncccc3c2)=[SH]1
|
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK
|
posex_set/posex_self_docking_set/7A4Q_QY2/7A4Q_QY2_protein.pdb
|
posex_set/posex_self_docking_set/7A4Q_QY2/7A4Q_QY2_ligand_start_conf.sdf
|
5SAU_1IF
|
Nc1ccc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
|
PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH
|
posex_set/posex_self_docking_set/5SAU_1IF/5SAU_1IF_protein.pdb
|
posex_set/posex_self_docking_set/5SAU_1IF/5SAU_1IF_ligand_start_conf.sdf
|
7DKM_NAD
|
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
|
MANLRKVLISDSLDPCCRKILQDGGLQVVEKQNLSKEELIAELQDCEGLIVRSATKVTADVINAAEKLQVVGRAGTGVDNVDLEAATRKGILVMNTPNGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVDMVKLEHHHHHH
|
posex_set/posex_self_docking_set/7DKM_NAD/7DKM_NAD_protein.pdb
|
posex_set/posex_self_docking_set/7DKM_NAD/7DKM_NAD_ligand_start_conf.sdf
|
8V9B_A1AAM
|
O=C(Nc1cccc(C[C@H](C(=O)O)[C@H]2CCNC2)c1)Nc1cccc(C[C@H](C(=O)O)[C@H]2CCNC2)c1
|
MAPTEQSPTVQDCYHGDGQSYRGSFSTTVTGRTCQSWSSMTPHWHQRTTEYYPNGGLTRNYCRNPDAEIRPWCYTMDPSVRWEYCNLTQCPVMEST
|
posex_set/posex_self_docking_set/8V9B_A1AAM/8V9B_A1AAM_protein.pdb
|
posex_set/posex_self_docking_set/8V9B_A1AAM/8V9B_A1AAM_ligand_start_conf.sdf
|
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