Structure of PDB 8qux Chain A Binding Site BS01

Receptor Information
>8qux 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 IDS0I
InChIInChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
InChIKeyBSCQZYGHGGBKLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CC(=O)Nc3c2cccc3
CACTVS 3.385O=C1CN(Cc2ccccc2)c3ccccc3N1
ACDLabs 12.01O=C2Nc1c(cccc1)N(C2)Cc3ccccc3
FormulaC15 H14 N2 O
Name4-benzyl-3,4-dihydroquinoxalin-2(1H)-one
ChEMBLCHEMBL2094355
DrugBank
ZINCZINC000000226275
PDB chain8qux Chain A Residue 302 [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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PDB8qux Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N53 L56 N57 K70 I73 N74 T107 Y130
Binding residue
(residue number reindexed from 1)		N50 L53 N54 K67 I70 N71 T104 Y127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

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Biological Process
External links
PDB RCSB:8qux, PDBe:8qux, PDBj:8qux
PDBsum8qux
PubMed38581280
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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