Structure of PDB 8qv1 Chain A Binding Site BS01

Receptor Information
>8qv1 Chain A (length=217) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDL
NTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGS
DIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILD
IRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTIL
KALGPGATLEEMMTACQ
Ligand information
Ligand IDX0H
InChIInChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
InChIKeyKLDVSXHBYSMHNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)CC1=CC(=O)Nc2ccccc12
OpenEye OEToolkits 2.0.7COC(=O)CC1=CC(=O)Nc2c1cccc2
FormulaC12 H11 N O3
Namemethyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
ChEMBL
DrugBank
ZINC
PDB chain8qv1 Chain A Residue 301 [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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PDB8qv1 Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N53 N57 K70 I73 N74 Y130
Binding residue
(residue number reindexed from 1)		N51 N55 K68 I71 N72 Y128
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

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Biological Process
External links
PDB RCSB:8qv1, PDBe:8qv1, PDBj:8qv1
PDBsum8qv1
PubMed38581280
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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