Structure of PDB 7wcq Chain A Binding Site BS01

Receptor Information
>7wcq Chain A (length=99) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID8OC
InChIInChI=1S/C26H26FNO5S/c1-33-22-11-5-19(6-12-22)16-28-17-24(29)26(25(28)30,15-18-3-9-21(27)10-4-18)20-7-13-23(14-8-20)34(2,31)32/h3-14,24,29H,15-17H2,1-2H3/t24-,26+/m0/s1
InChIKeyFNYFCMKBTSFCJY-AZGAKELHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC(C(C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC([C@@](C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O
CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
CACTVS 3.385COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
FormulaC26 H26 F N O5 S
Name(3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one
ChEMBLCHEMBL5202105
DrugBank
ZINC
PDB chain7wcq Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wcq Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
Resolution2.011 Å
Binding residue
(original residue number in PDB)		D25 A28 D29 D30 I47 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 A28 D29 D30 I47 I50 P81 V82 I84
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:7wcq, PDBe:7wcq, PDBj:7wcq
PDBsum7wcq
PubMed35416651
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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