› 4ok3

X-ray diffraction
2.3Å resolution

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 7 [[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid]

Released:
DOI: 10.2210/pdb4ok3/pdb
PDB 4ok3 coloured by chain and viewed from the front.
PDB 4ok3 coloured by chain and viewed from the side.
PDB 4ok3 coloured by chain and viewed from the top.
Source organism: Hepacivirus C
Entry author: Padyana AK

Function and Biology Details

Reactions catalysed: 
NTP + H(2)O = NDP + phosphate
ATP + H(2)O = ADP + phosphate
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'.
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine protease NS3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 464 amino acids
Theoretical weight: 49.78 KDa
Source organism: Hepacivirus C
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: K4KA16 (Residues: 1206-1656; Coverage: 15%)
Sequence domains: Flavivirus DEAD domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 2SY 1 x 2SY
Ligand CA 2 x CA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 81.394Å b: 104.232Å c: 117.954Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.232 0.292
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Chemical genetics-based development of small molecules targeting hepatitis C virus.
Jin et al. (2017)
1 more