› 3suf

X-ray diffraction
2.19Å resolution

Crystal structure of NS3/4A protease variant D168A in complex with MK-5172

Released:
DOI: 10.2210/pdb3suf/pdb
PDB entry 3suf coloured by chain, front view.
PDB entry 3suf coloured by chain, side view.
PDB entry 3suf coloured by chain, top view.
Source organism: hepatitis C virus genotype 1a
Primary publication:
The molecular basis of drug resistance against hepatitis C virus NS3/4A protease inhibitors.
Romano KP, Ali A, Aydin C, Soumana D, Ozen A, Deveau LM, Silver C, Cao H, Newton A, Petropoulos CJ, Huang W, Schiffer CA
PLoS Pathog 8 e1002832 (2012)
PMID: 22910833

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-108606 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
NS3 protease, NS4A protein Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 203 amino acids
Theoretical weight: 21.48 KDa
Source organism: hepatitis C virus genotype 1a
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A8DG50 (Residues: 1013-1208; Coverage: 7%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SUE 4 x SUE
Ligand ZN 4 x ZN
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P21
Unit cell:
a: 56.004Å b: 103.56Å c: 73.51Å
α: 90° β: 112.04° γ: 90°
R-values:
R R work R free
0.202 0.199 0.259
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

26 review citations

The molecular and structural basis of advanced antiviral therapy for hepatitis C virus infection.
Bartenschlager et al. (2013)
25 more

5 mentions without citation

The molecular basis of drug resistance against hepatitis C virus NS3/4A protease inhibitors.
Romano et al. (2012)
4 more