› 5eqq

X-ray diffraction
1.65Å resolution

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

Released:
DOI: 10.2210/pdb5eqq/pdb
PDB entry 5eqq coloured by chain, front view.
PDB entry 5eqq coloured by chain, side view.
PDB entry 5eqq coloured by chain, top view.
Source organism: Hepacivirus hominis
Primary publication:
Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Soumana DI, Kurt Yilmaz N, Prachanronarong KL, Aydin C, Ali A, Schiffer CA
ACS Chem Biol 11 900-9 (2016)
PMID: 26682473

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-111144 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidase S29 domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 190 amino acids
Theoretical weight: 20.07 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: C1KIK8 (Residues: 4-179; Coverage: 97%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SO4 1 x SO4
Ligand ZN 1 x ZN
Ligand 5RS 1 x 5RS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 54.713Å b: 58.42Å c: 59.968Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.165 0.163 0.197
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Improving Viral Protease Inhibitors to Counter Drug Resistance.
Kurt Yilmaz et al. (2016)
2 more

2 mentions without citation

Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
Rusere et al. (2018)
1 more