› 6cvx

X-ray diffraction
1.78Å resolution

Crystal structure of HCV NS3/4A WT protease in complex with AJ-50 (MK-5172 linear analogue)

Released:
DOI: 10.2210/pdb6cvx/pdb
PDB entry 6cvx coloured by chain, front view.
PDB entry 6cvx coloured by chain, side view.
PDB entry 6cvx coloured by chain, top view.
Source organism: Hepacivirus hominis
Primary publication:
Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
Rusere LN, Matthew AN, Lockbaum GJ, Jahangir M, Newton A, Petropoulos CJ, Huang W, Kurt Yilmaz N, Schiffer CA, Ali A
ACS Med Chem Lett 9 691-696 (2018)
PMID: 30034602

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: 201 amino acids
Theoretical weight: 21.34 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A0B4WYC6 (Residues: 4-180; Coverage: 97%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand FH4 1 x FH4
Ligand SO4 2 x SO4
Ligand ZN 1 x ZN
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 55.286Å b: 58.506Å c: 59.798Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.157 0.156 0.194
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Resistance outside the substrate envelope: hepatitis C NS3/4A protease inhibitors.
Özen et al. (2019)
1 more