Structure of PDB 8qul Chain A Binding Site BS01

Receptor Information
>8qul 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 ID3IP
InChIInChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
InChIKeyNMCBWICNRJLKKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1cccnc1N)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2cccnc2N
CACTVS 3.341Nc1ncccc1OCc2ccccc2
FormulaC12 H12 N2 O
Name3-(BENZYLOXY)PYRIDIN-2-AMINE
ChEMBLCHEMBL194009
DrugBankDB02352
ZINCZINC000018996118
PDB chain8qul 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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PDB8qul Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments
Resolution1.67 Å
Binding residue
(original residue number in PDB)		N53 L56 N57 M66 L69 K70
Binding residue
(residue number reindexed from 1)		N53 L56 N57 M66 L69 K70
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

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Biological Process
External links
PDB RCSB:8qul, PDBe:8qul, PDBj:8qul
PDBsum8qul
PubMed38581280
UniProtP12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)

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