Structure of PDB 4cj5 Chain B Binding Site BS01

Receptor Information

>4cj5 Chain B (length=149) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: 4VW
• InChI: InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1
• InChIKey: RIYOWUZQAXSMBW-AWEZNQCLSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
  OpenEye OEToolkits 1.9.2: CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
  CACTVS 3.385: CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
  ACDLabs 12.01: O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
  CACTVS 3.385: CC(C)C[CH](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
• Formula: C22 H26 N2 O5
• Name: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095920994
• PDB chain: 4cj5 Chain B Residue 1214

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cj5 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q168 A169 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): Q112 A113 E114 H115 T118 M122
• Annotation score: 1
• Binding affinity: MOAD: Kd=200uM

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:4cj5, PDBe:4cj5, PDBj:4cj5
• PDBsum: 4cj5
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)