Structure of PDB 4chy Chain A Binding Site BS02

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: C5Q
• InChI: InChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)
• InChIKey: AKNDWQUYZFSAIW-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4
• Formula: C17 H13 N O4
• Name: 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920900
• PDB chain: 4chy Chain A Residue 1218

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4chy Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q95 A98 Y99 T125 A128 A129 W131
• Binding residue (residue number reindexed from 1): Q39 A42 Y43 T69 A72 A73 W75
• 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:4chy, PDBe:4chy, PDBj:4chy
• PDBsum: 4chy
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)