Structure of PDB 4cj3 Chain B Binding Site BS01

Receptor Information

>4cj3 Chain B (length=148) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: E4F
• InChI: InChI=1S/C23H26N2O5/c24-10-4-3-7-20(26)25-18-12-14-5-1-2-6-16(14)17(18)11-15-8-9-19-22(30-13-29-19)21(15)23(27)28/h1-2,5-6,8-9,17-18H,3-4,7,10-13,24H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
• InChIKey: OWTQVNFBKGWMJL-MSOLQXFVSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN
  CACTVS 3.385: NCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN
  CACTVS 3.385: NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4OCOc4c3C(O)=O
  ACDLabs 12.01: O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCN
• Formula: C23 H26 N2 O5
• Name: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920904
• PDB chain: 4cj3 Chain A Residue 1214

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cj3 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q95 A129 W132
• Binding residue (residue number reindexed from 1): Q39 A73 W76
• 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:4cj3, PDBe:4cj3, PDBj:4cj3
• PDBsum: 4cj3
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)