Structure of PDB 4cho Chain A Binding Site BS01

Receptor Information

>4cho Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: U2Z
• InChI: InChI=1S/C12H15N3O/c1-9-6-11(8-16)14-15(9)12-5-3-2-4-10(12)7-13/h2-6,16H,7-8,13H2,1H3
• InChIKey: JEGHUHKDKMLZCL-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n1c(cc(n1c2c(cccc2)CN)C)CO
  OpenEye OEToolkits 1.7.6: Cc1cc(nn1c2ccccc2CN)CO
  CACTVS 3.385: Cc1cc(CO)nn1c2ccccc2CN
• Formula: C12 H15 N3 O
• Name: [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol
• ZINC: ZINC000095921087
• PDB chain: 4cho Chain A Residue 1220

Receptor-Ligand Complex Structure

Structure summary

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