Structure of PDB 7wbs Chain B Binding Site BS01

Receptor Information
>7wbs 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID8LT
InChIInChI=1S/C27H37NO7S/c1-18(2)12-13-27(23-11-10-22(36(5,32)33)14-24(23)35-19(3)17-29)25(30)16-28(26(27)31)15-20-6-8-21(34-4)9-7-20/h6-11,14,18-19,25,29-30H,12-13,15-17H2,1-5H3/t19-,25-,27+/m0/s1
InChIKeyQQVYMLIPGZJSRF-YDOVEJIGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CCC1(C(CN(C1=O)Cc2ccc(cc2)OC)O)c3ccc(cc3OC(C)CO)S(=O)(=O)C
OpenEye OEToolkits 2.0.7C[C@@H](CO)Oc1cc(ccc1[C@@]2([C@H](CN(C2=O)Cc3ccc(cc3)OC)O)CCC(C)C)S(=O)(=O)C
CACTVS 3.385COc1ccc(CN2C[CH](O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)[S](C)(=O)=O)cc1
CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[S](C)(=O)=O)cc1
FormulaC27 H37 N O7 S
Name(3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
ChEMBLCHEMBL5208218
DrugBank
ZINC
PDB chain7wbs Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wbs Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 G49 I50
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:7wbs, PDBe:7wbs, PDBj:7wbs
PDBsum7wbs
PubMed35416651
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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