› 3hhk

X-ray diffraction
1.7Å resolution

HCV NS5b polymerase complex with a substituted benzothiadizine

Released:
DOI: 10.2210/pdb3hhk/pdb
PDB entry 3hhk coloured by chain, front view.
PDB entry 3hhk coloured by chain, side view.
PDB entry 3hhk coloured by chain, top view.
Source organism: Hepatitis C virus subtype 1b
Primary publication:
Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase.
Shaw AN, Tedesco R, Bambal R, Chai D, Concha NO, Darcy MG, Dhanak D, Duffy KJ, Fitch DM, Gates A, Johnston VK, Keenan RM, Lin-Goerke J, Liu N, Sarisky RT, Wiggall KJ, Zimmerman MN
Bioorg Med Chem Lett 19 4350-3 (2009)
PMID: 19515564

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 analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189299 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
HCV NS5 polymerase Chains: A, B
Molecule details ›
Chains: A, B
Length: 563 amino acids
Theoretical weight: 62.43 KDa
Source organism: Hepatitis C virus subtype 1b
Expression system: Escherichia coli
UniProt:
  • Canonical: Q99AU2 (Residues: 2420-2982; Coverage: 19%)
Sequence domains: Viral RNA dependent RNA polymerase
Structure domains: Alpha-Beta Plaits

Ligands and Environments

1 bound ligand:
Ligand 77Z 2 x 77Z
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM1A
Spacegroup: P212121
Unit cell:
a: 85.74Å b: 107.442Å c: 126.807Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.23 0.229 0.25
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Development of novel antiviral therapies for hepatitis C virus.
Lin K. (2010)
3 more

7 mentions without citation

Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking.
Wei et al. (2016)
6 more