Structure of PDB 4cje Chain B Binding Site BS01

Receptor Information

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

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: Q31
• InChI: InChI=1S/C20H25N3O5/c1-12(2)5-13(8-22-17(24)7-15-9-21-10-23-15)6-14-3-4-16-19(28-11-27-16)18(14)20(25)26/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1
• InChIKey: CHUQQKDYOQZYHZ-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O
  OpenEye OEToolkits 1.9.2: CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3
  CACTVS 3.385: CC(C)C[CH](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ncnc3
  OpenEye OEToolkits 1.9.2: CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3
• Formula: C20 H25 N3 O5
• Name: 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920998
• PDB chain: 4cje Chain B Residue 1216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cje Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E170 H171 T174
• Binding residue (residue number reindexed from 1): 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:4cje, PDBe:4cje, PDBj:4cje
• PDBsum: 4cje
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)