Structure of PDB 4chz Chain A Binding Site BS01

Receptor Information

>4chz Chain A (length=151) Species: 11676 (Human immunodeficiency virus 1)

SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
T

Ligand information

• Ligand ID: H75
• InChI: InChI=1S/C13H13BrN2O/c14-10-4-6-11(7-5-10)16-9-12-3-1-2-8-15(12)13(16)17/h4-7,9H,1-3,8H2
• InChIKey: GFAHDFVNRDEGGX-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3
  CACTVS 3.385: Brc1ccc(cc1)N2C=C3CCCCN3C2=O
  OpenEye OEToolkits 1.7.6: c1cc(ccc1N2C=C3CCCCN3C2=O)Br
• Formula: C13 H13 Br N2 O
• Name: 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one
• ZINC: ZINC000095920770
• PDB chain: 4chz Chain A Residue 310

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4chz Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): V79 G82 M154 E157 L158 H183
• Binding residue (residue number reindexed from 1): V24 G27 M99 E102 L103 H128
• 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:4chz, PDBe:4chz, PDBj:4chz
• PDBsum: 4chz
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)