Structure of PDB 7m9o Chain B Binding Site BS01

Receptor Information
>7m9o Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
Ligand information
Ligand IDYWP
InChIInChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29+,30+,31-,32+,33-/m1/s1
InChIKeySTYGPCKGGKFCCM-TZZGVCPNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12
CACTVS 3.385CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O)cc1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@@H](C)O)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3CCO4)OCC
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC
FormulaC34 H51 N2 O12 P S
Namediethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
ChEMBL
DrugBank
ZINC
PDB chain7m9o Chain A Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m9o HIV-1 Protease in Complex with ligands
Resolution1.895 Å
Binding residue
(original residue number in PDB)
D25 A28 D30 V32 G48 P81 V82
Binding residue
(residue number reindexed from 1)
D25 A28 D30 V32 G48 P81 V82
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function

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Biological Process
External links
PDB RCSB:7m9o, PDBe:7m9o, PDBj:7m9o
PDBsum7m9o
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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