Structure of PDB 4cfb Chain B Binding Site BS01

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: OM3
• InChI: InChI=1S/C25H30N2O5/c1-27(15-19-11-12-21-23(32-16-31-21)22(19)25(29)30)14-18-9-5-6-10-20(18)24(28)26-13-17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,26,28)(H,29,30)/p+1
• InChIKey: STKSSLWZOAVRQS-UHFFFAOYSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4
  CACTVS 3.385: C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
• Formula: C25 H31 N2 O5
• Name: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM
• PDB chain: 4cfb Chain A Residue 1217

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cfb Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q95 A129
• Binding residue (residue number reindexed from 1): Q39 A73
• 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:4cfb, PDBe:4cfb, PDBj:4cfb
• PDBsum: 4cfb
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)