› 6pix

X-ray diffraction
1.87Å resolution

Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-5 (WK-25)

Released:
DOI: 10.2210/pdb6pix/pdb
PDB entry 6pix coloured by chain, front view.
PDB entry 6pix coloured by chain, side view.
PDB entry 6pix coloured by chain, top view.
Source organism: Hepacivirus hominis
Primary publication:
Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Matthew AN, Zephyr J, Nageswara Rao D, Henes M, Kamran W, Kosovrasti K, Hedger AK, Lockbaum GJ, Timm J, Ali A, Kurt Yilmaz N, Schiffer CA
OpenAccess logo mBio 11 (2020)
PMID: 32234812

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-100993 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidase S29 domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 220 amino acids
Theoretical weight: 23.35 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A0B4WYC6 (Residues: 4-182; Coverage: 98%)
Sequence domains: Hepatitis C virus NS3 protease

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand OLY 1 x OLY
Ligand EDO 1 x EDO
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 54.189Å b: 58.615Å c: 59.709Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.153 0.151 0.194
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Drug Design Strategies to Avoid Resistance in Direct-Acting Antivirals and Beyond.
Matthew et al. (2021)
1 more

2 mentions without citation

Differential effect on myelination through abolition of activity-dependent synaptic vesicle release or reduction of overall electrical activity of selected cortical projections in the mouse.
Korrell et al. (2019)
1 more