Structure of PDB 4cjf Chain A Binding Site BS01

Receptor Information

>4cjf Chain A (length=148) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: RVN
• InChI: InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+
• InChIKey: GQWXHPXXCYSHJK-YRNVUSSQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)C(=Cc3ccc4c(c3C(=O)O)OCO4)C(=O)N2
  CACTVS 3.385: OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc4ccccc34
  ACDLabs 12.01: O=C2Nc1ccccc1/C2=C\c3ccc4OCOc4c3C(=O)O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)/C(=C\c3ccc4c(c3C(=O)O)OCO4)/C(=O)N2
  CACTVS 3.385: OC(=O)c1c(ccc2OCOc12)C=C3C(=O)Nc4ccccc34
• Formula: C17 H11 N O5
• Name: 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920891
• PDB chain: 4cjf Chain A Residue 1217

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cjf Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): 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:4cjf, PDBe:4cjf, PDBj:4cjf
• PDBsum: 4cjf
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)