Structure of PDB 5u7m Chain G Binding Site BS02

Receptor Information
>5u7m Chain G (length=442) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AENLWVTVYYGVPVWKDAETTLFCASDAKAYKHNVWATHACVPTDPNPQE
IHLENVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQCTN
VTNNRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINEYRLINCNTSA
ITQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPSVSTVQCTHG
IKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTPVQINCTRPN
NNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETLGKVVKQLRK
HFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFNSTWISNNDS
ITLPCRIKQIINMWQRIGQAMYAPPIQGVIRCVSNITGLILTRDGGSTNS
TTETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRRV
Ligand information
Ligand ID83G
InChIInChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyOKGPFTLYBPQBIX-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
ACDLabs 12.01C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
FormulaC22 H22 N4 O4
Name1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
ChEMBLCHEMBL337301
DrugBank
ZINCZINC000003649002
PDB chain5u7m Chain G Residue 657 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5u7m Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Resolution3.025 Å
Binding residue
(original residue number in PDB)		W112 D113 L116 S375 F376 I424 N425 M426 W427 M475
Binding residue
(residue number reindexed from 1)		W79 D80 L83 S324 F325 I361 N362 M363 W364 M412
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,Kd=180nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5u7m, PDBe:5u7m, PDBj:5u7m
PDBsum5u7m
PubMed28825711
UniProtQ2N0S5

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