Structure of PDB 4ovl Chain A Binding Site BS01

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: 1TD
• InChI: InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
• InChIKey: MJKGNDUTAHLMMQ-UKTHLTGXSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2
  CACTVS 3.385: OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2
  ACDLabs 12.01: O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
  CACTVS 3.385: OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23
• Formula: C16 H11 N O3
• Name: 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
• ZINC: ZINC000012338559
• PDB chain: 4ovl Chain A Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ovl Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): A113 E114 H115 T118 M122
• 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:4ovl, PDBe:4ovl, PDBj:4ovl
• PDBsum: 4ovl
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)