› 2ijn

X-ray diffraction
2.2Å resolution

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

Released:
DOI: 10.2210/pdb2ijn/pdb
PDB entry 2ijn coloured by chain, front view.
PDB entry 2ijn coloured by chain, side view.
PDB entry 2ijn coloured by chain, top view.
Source organism: Hepatitis C virus subtype 1b
Primary publication:
Isothiazoles as active-site inhibitors of HCV NS5B polymerase.
Yan S, Appleby T, Gunic E, Shim JH, Tasu T, Kim H, Rong F, Chen H, Hamatake R, Wu JZ, Hong Z, Yao N
Bioorg Med Chem Lett 17 28-33 (2007)
PMID: 17049853

Function and Biology Details

Reactions catalysed: 
Hydrolysis of four peptide bonds in the viral precursor polyprotein, commonly with Asp or Glu in the P6 position, Cys or Thr in P1 and Ser or Ala in P1'.
NTP + H(2)O = NDP + phosphate
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189299 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
RNA polymerase NS5B Chains: A, B
Molecule details ›
Chains: A, B
Length: 576 amino acids
Theoretical weight: 64.01 KDa
Source organism: Hepatitis C virus subtype 1b
Expression system: Escherichia coli
UniProt:
  • Canonical: Q99AU2 (Residues: 2422-2989; Coverage: 19%)
Sequence domains: Viral RNA dependent RNA polymerase
Structure domains: Alpha-Beta Plaits

Ligands and Environments

1 bound ligand:
Ligand 221 2 x 221
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P212121
Unit cell:
a: 85.507Å b: 105.272Å c: 126.458Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.222 0.222 0.261
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Advances in the development of new therapeutic agents targeting the NS3-4A serine protease or the NS5B RNA-dependent RNA polymerase of the hepatitis C virus.
De Francesco et al. (2007)
1 more

1 mention without citation

RNA Dependent RNA Polymerases: Insights from Structure, Function and Evolution.
Venkataraman et al. (2018)