Structure of PDB 4cjv Chain B Binding Site BS01

Receptor Information

>4cjv Chain B (length=149) Species: 11676 (Human immunodeficiency virus 1)

SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI

Ligand information

• Ligand ID: IV2
• InChI: InChI=1S/C8H7ClN2S/c1-4-5(9)2-3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
• InChIKey: ORCGZHQFPODCCH-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Clc1c(c2nc(sc2cc1)N)C
  OpenEye OEToolkits 1.7.6: Cc1c(ccc2c1nc(s2)N)Cl
  CACTVS 3.385: Cc1c(Cl)ccc2sc(N)nc12
• Formula: C8 H7 Cl N2 S
• Name: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine
• ZINC: ZINC000000938940
• PDB chain: 4cjv Chain A Residue 1212

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cjv Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): G106 R107 W108 P109 I208
• Binding residue (residue number reindexed from 1): G51 R52 W53 P54 I149
• 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:4cjv, PDBe:4cjv, PDBj:4cjv
• PDBsum: 4cjv
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)