Structure of PDB 4cjk Chain B Binding Site BS01

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: H39
• InChI: InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1
• InChIKey: NTYRVXHMFKAXSQ-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3
  CACTVS 3.385: CC(C)C[CH](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
  OpenEye OEToolkits 1.7.6: CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
  CACTVS 3.385: CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
• Formula: C21 H26 N2 O5
• Name: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920999
• PDB chain: 4cjk Chain B Residue 1217

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cjk Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174
• Binding residue (residue number reindexed from 1): A113 E114 H115 T118
• 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:4cjk, PDBe:4cjk, PDBj:4cjk
• PDBsum: 4cjk
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)