Structure of PDB 8buv Chain A Binding Site BS01

Receptor Information

>8buv Chain A (length=56) Species: 11676 (Human immunodeficiency virus 1)

QNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRD
YGKQMA

Ligand information

• Ligand ID: 723
• InChI: InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)
• InChIKey: SHDUUQWYFNJIAG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O
  CACTVS 3.352: OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
• Formula: C17 H12 Cl N O3
• Name: (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
• ChEMBL: CHEMBL1230532
• ZINC: ZINC000009008355
• PDB chain: 8buv Chain D Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8buv HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3
• Resolution: 2.04 Å
• Binding residue (original residue number in PDB): Y226 W235 K266
• Binding residue (residue number reindexed from 1): Y6 W15 K46
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:8buv, PDBe:8buv, PDBj:8buv
• PDBsum: 8buv
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)