Structure of PDB 8qub Chain A Binding Site BS01

Receptor Information
>8qub Chain A (length=219) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQ
DLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPR
GSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSI
LDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKT
ILKALGPGATLEEMMTACQ
Ligand information
Ligand IDWVZ
InChIInChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m0/s1
InChIKeyIAOCKKZVKNCZPK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Cc2ccccc2[CH](N1)c3ccccc3
CACTVS 3.385O=C1Cc2ccccc2[C@@H](N1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2c3ccccc3CC(=O)N2
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2c3ccccc3CC(=O)N2
FormulaC15 H13 N O
Name(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
ChEMBL
DrugBank
ZINC
PDB chain8qub Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qub Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments
Resolution1.63 Å
Binding residue
(original residue number in PDB)		N53 L56 N57 M66 K70 N74
Binding residue
(residue number reindexed from 1)		N53 L56 N57 M66 K70 N74
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

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Biological Process
External links
PDB RCSB:8qub, PDBe:8qub, PDBj:8qub
PDBsum8qub
PubMed38581280
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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