Structure of PDB 8qv4 Chain A Binding Site BS01

Receptor Information
>8qv4 Chain A (length=216) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLN
TMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSD
IAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDI
RQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILK
ALGPGATLEEMMTACQ
Ligand information
Ligand IDWZX
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)
InChIKeyVDWCBOWYLRLNMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)CN1CC(=O)Nc2ccccc12
OpenEye OEToolkits 2.0.7CCOC(=O)CN1CC(=O)Nc2c1cccc2
FormulaC12 H14 N2 O3
Nameethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
ChEMBL
DrugBank
ZINC
PDB chain8qv4 Chain A Residue 303 [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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PDB8qv4 Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N53 L56 N57 I73 N74 T107 Y130
Binding residue
(residue number reindexed from 1)		N50 L53 N54 I70 N71 T104 Y127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:8qv4, PDBe:8qv4, PDBj:8qv4
PDBsum8qv4
PubMed38581280
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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