Structure of PDB 4cgd Chain A Binding Site BS02

Receptor Information

>4cgd Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: 8P3
• InChI: InChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20)
• InChIKey: UJOFLRHFFVIBEB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=O)O
  ACDLabs 12.01: O=C(O)c1ccccc1CN3c2ccccc2CC3=O
• Formula: C16 H13 N O3
• Name: 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
• ZINC: ZINC000035415315
• PDB chain: 4cgd Chain B Residue 1214

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cgd Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Q95 T125 A128 A129 W132
• Binding residue (residue number reindexed from 1): Q39 T69 A72 A73 W76
• 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:4cgd, PDBe:4cgd, PDBj:4cgd
• PDBsum: 4cgd
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)