Structure of PDB 4cfc Chain A Binding Site BS01

Receptor Information

>4cfc Chain A (length=149) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: 7NV
• InChI: InChI=1S/C23H27N3O6/c1-3-4-12-24-21(27)19(15-8-6-5-7-9-15)25-23(30)26(2)13-16-10-11-17-20(32-14-31-17)18(16)22(28)29/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-/m0/s1
• InChIKey: LNHFUNPGWROCBL-IBGZPJMESA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
  OpenEye OEToolkits 1.9.2: CCCCNC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
  CACTVS 3.385: CCCCNC(=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
  ACDLabs 12.01: O=C(NCCCC)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
  CACTVS 3.385: CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
• Formula: C23 H27 N3 O6
• Name: 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
• ZINC: ZINC000095921225
• PDB chain: 4cfc Chain A Residue 1216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cfc Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D167 E170 H171 T174
• Binding residue (residue number reindexed from 1): D111 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:4cfc, PDBe:4cfc, PDBj:4cfc
• PDBsum: 4cfc
• PubMed: 24532034
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)