Structure of PDB 4cie Chain A Binding Site BS02

Receptor Information

>4cie Chain A (length=146) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRYSAGERIVDIIATDI

Ligand information

• Ligand ID: Y7N
• InChI: InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
• InChIKey: FRMVVXQYUFKPPV-GQEMFKIVSA-N
• SMILES:
  CACTVS 3.385: NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
  CACTVS 3.385: NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
  OpenEye OEToolkits 1.9.2: c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
  ACDLabs 12.01: O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
• Formula: C24 H26 N2 O5
• Name: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920886
• PDB chain: 4cie Chain B Residue 1217

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cie Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q95 L102 A129
• Binding residue (residue number reindexed from 1): Q39 L46 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:4cie, PDBe:4cie, PDBj:4cie
• PDBsum: 4cie
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)