› 2k1q

Solution NMR

NMR structure of hepatitis c virus ns3 serine protease complexed with the non-covalently bound phenethylamide inhibitor

Released:
DOI: 10.2210/pdb2k1q/pdb
PDB entry 2k1q coloured by chain, ensemble of 20 models, front view.
PDB entry 2k1q coloured by chain, ensemble of 20 models, side view.
PDB entry 2k1q coloured by chain, ensemble of 20 models, top view.
Source organisms:
Primary publication:
Binding of a noncovalent inhibitor exploiting the S' region stabilizes the hepatitis C virus NS3 protease conformation in the absence of cofactor.
Gallo M, Pennestri M, Bottomley MJ, Barbato G, Eliseo T, Paci M, Narjes F, De Francesco R, Summa V, Koch U, Bazzo R, Cicero DO
J Mol Biol 385 1142-55 (2009)
PMID: 19061898

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161030 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
NS3 PROTEASE Chain: A
Molecule details ›
Chain: A
Length: 186 amino acids
Theoretical weight: 19.63 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P90191 (Residues: 1027-1206; Coverage: 6%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:
PHENETHYLAMIDE Chain: B
Molecule details ›
Chain: B
Length: 5 amino acids
Theoretical weight: 663 Da
Source organism: Synthetic construct
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand ZN 1 x ZN
1 modified residue:
Ligand OBF 1 x OBF

Experiments and Validation Details

Entry percentile scores
Refinement method: simulated annealing
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

5 citation in other articles

Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
Lemke et al. (2011)
4 more