Structure of PDB 4chq Chain B Binding Site BS02

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: CWU
• InChI: InChI=1S/C18H16O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-6,13-14,19H,7-9H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: FKYANCWJUDZVNQ-UONOGXRCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)O
  CACTVS 3.385: O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
  CACTVS 3.385: O[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)O
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)CC4c3ccccc3CC4O
• Formula: C18 H16 O5
• Name: 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920907
• PDB chain: 4chq Chain B Residue 1216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4chq Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q168 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): Q112 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:4chq, PDBe:4chq, PDBj:4chq
• PDBsum: 4chq
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)