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› 4eo6

X-ray diffraction
1.79Å resolution

HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres

Released:
DOI: 10.2210/pdb4eo6/pdb
Model geometry
Fit model/data
PDB entry 4eo6 coloured by chain, front view.
PDB entry 4eo6 coloured by chain, side view.
PDB entry 4eo6 coloured by chain, top view.
Source organism: Hepatitis C virus (isolate BK)
Primary publication:
Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors.
Canales E, Carlson JS, Appleby T, Fenaux M, Lee J, Tian Y, Tirunagari N, Wong M, Watkins WJ
Bioorg Med Chem Lett 22 4288-92 (2012)
PMID: 22664130

Function and Biology Details

Reactions catalysed: 
RNA(n) + a ribonucleoside 5'-triphosphate = RNA(n+1) + diphosphate.
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 orAla in P1'.
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'-diphosphate+ phosphate + H(+).
ATP + H2O = ADP + phosphate + H(+).
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150808 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
RNA-directed RNA polymerase Chains: A, B
Molecule details ›
Chains: A, B
Length: 577 amino acids
Theoretical weight: 64.14 KDa
Source organism: Hepatitis C virus (isolate BK)
Expression system: Escherichia coli
UniProt:
  • Canonical: P26663 (Residues: 2422-2989; Coverage: 19%)
Sequence domains: Viral RNA dependent RNA polymerase
Structure domains: Alpha-Beta Plaits

Ligands and Environments

1 bound ligand:
Ligand 0S2 2 x 0S2
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 85.833Å b: 105.714Å c: 127.016Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.18 0.221
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
3 more

5 mentions without citation

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