› 2f9u

X-ray diffraction
2.6Å resolution

HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane

Released:
DOI: 10.2210/pdb2f9u/pdb
PDB entry 2f9u coloured by chain, front view.
PDB entry 2f9u coloured by chain, side view.
PDB entry 2f9u coloured by chain, top view.
Source organisms:
Primary publication:
Novel inhibitors of hepatitis C NS3-NS4A serine protease derived from 2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Venkatraman S, Njoroge FG, Wu W, Girijavallabhan V, Prongay AJ, Butkiewicz N, Pichardo J
Bioorg Med Chem Lett 16 1628-32 (2006)
PMID: 16413182

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162692 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Peptidase S29 domain-containing protein Chains: A, C
Molecule details ›
Chains: A, C
Length: 199 amino acids
Theoretical weight: 21.1 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli
UniProt:
  • Canonical: Q91RS4 (Residues: 1-181; Coverage: 100%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:
polyprotein Chains: B, D
Molecule details ›
Chains: B, D
Length: 23 amino acids
Theoretical weight: 2.39 KDa
Source organism: Synthetic construct
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand 5NH 1 x 5NH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: R32
Unit cell:
a: 225.04Å b: 225.04Å c: 75.44Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.194 0.194 0.286
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

Opportunities for structure-based design of protease-directed drugs.
Mittl et al. (2006)
1 more

1 mention without citation

Molecular basis of telaprevir resistance due to V36 and T54 mutations in the NS3-4A protease of the hepatitis C virus.
Welsch et al. (2008)