Structure of PDB 4cju Chain A Binding Site BS01

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: JNS
• InChI: InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6-
• InChIKey: CGGVOIQTCFYBHG-SREVYHEPSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3
  CACTVS 3.385: OC(=O)c1c2OCOc2ccc1C=Cc3ccccc3
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)/C=C\c3ccccc3
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C=Cc2ccc3c(c2C(=O)O)OCO3
• Formula: C16 H12 O4
• Name: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920819
• PDB chain: 4cju Chain A Residue 1217

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cju Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): 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:4cju, PDBe:4cju, PDBj:4cju
• PDBsum: 4cju
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)