› 4oks

X-ray diffraction
2.25Å resolution

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 19 [[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]

Released:
DOI: 10.2210/pdb4oks/pdb
PDB entry 4oks coloured by chain, front view.
PDB entry 4oks coloured by chain, side view.
PDB entry 4oks coloured by chain, top view.
Source organism: Hepacivirus hominis
Primary publication:
Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
LaPlante SR, Padyana AK, Abeywardane A, Bonneau P, Cartier M, Coulombe R, Jakalian A, Wildeson-Jones J, Li X, Liang S, McKercher G, White P, Zhang Q, Taylor SJ
J Med Chem 57 2074-90 (2014)
PMID: 24467709

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:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-125531 (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 hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: K4KA16 (Residues: 1206-1656; Coverage: 15%)
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 2T9 1 x 2T9
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: 82.075Å b: 103.343Å c: 119.072Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.204 0.258
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Successful generation of structural information for fragment-based drug discovery.
Öster et al. (2015)
1 more

2 mentions without citation

NS3/4A helicase inhibitory alkaloids from Aptenia cordifolia as HCV target.
Elgoud Said et al. (2021)
1 more