Structure of PDB 5krs Chain A Binding Site BS01

Receptor Information

>5krs Chain A (length=148) Species: 11676 (Human immunodeficiency virus 1)

DSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPGVIESMNKE
LKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGGYSAGERIVDIIATD

Ligand information

• Ligand ID: 6XI
• InChI: InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
• InChIKey: WSCYUZJLJQNLSQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: c1ccn(c1)c2ccsc2C(=O)O
  CACTVS 3.385: OC(=O)c1sccc1n2cccc2
• Formula: C9 H7 N O2 S
• Name: 3-pyrrol-1-ylthiophene-2-carboxylic acid
• ZINC: ZINC000000158966
• PDB chain: 5krs Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5krs A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): E92 T93 G94 N120 T122 S123
• Binding residue (residue number reindexed from 1): E38 T39 G40 N66 T68 S69
• 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:5krs, PDBe:5krs, PDBj:5krs
• PDBsum: 5krs
• PubMed: 27645997
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)