› 3su1

X-ray diffraction
1.4Å resolution

Crystal structure of NS3/4A protease variant D168A in complex with danoprevir

Released:
DOI: 10.2210/pdb3su1/pdb
PDB entry 3su1 coloured by chain, front view.
PDB entry 3su1 coloured by chain, side view.
PDB entry 3su1 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
OpenAccess logo 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:
Genome polyprotein Chain: A
Molecule details ›
Chain: A
Length: 203 amino acids
Theoretical weight: 21.44 KDa
Source organism: hepatitis C virus genotype 1a
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A8DG50 (Residues: 1013-1017, 1018-1208; Coverage: 7%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 55.018Å b: 58.518Å c: 60.018Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.158 0.157 0.178
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

25 review citations

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

6 mentions without citation

Danoprevir for the Treatment of Hepatitis C Virus Infection: Design, Development, and Place in Therapy.
Miao et al. (2020)
5 more