Structure of PDB 4cgf Chain B Binding Site BS01

Receptor Information

>4cgf Chain B (length=148) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: UJ6
• InChI: InChI=1S/C17H13NO5/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/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1
• InChIKey: KPBCEHCDLYYWDE-NSHDSACASA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1c(C[CH]2C(=O)Nc3ccccc23)ccc4OCOc14
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)[C@@H](C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
  CACTVS 3.385: OC(=O)c1c(C[C@@H]2C(=O)Nc3ccccc23)ccc4OCOc14
  ACDLabs 12.01: O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)C(C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
• Formula: C17 H13 N O5
• Name: 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920892
• PDB chain: 4cgf Chain A Residue 1216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cgf Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q95 A129 W132
• Binding residue (residue number reindexed from 1): Q39 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:4cgf, PDBe:4cgf, PDBj:4cgf
• PDBsum: 4cgf
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)