› 7l7p

X-ray diffraction
1.58Å resolution

Crystal structure of HCV NS3/4A D168A protease in complex with CH-24

Released:
DOI: 10.2210/pdb7l7p/pdb
Model geometry
Fit model/data
PDB entry 7l7p coloured by chain, front view.
PDB entry 7l7p coloured by chain, side view.
PDB entry 7l7p coloured by chain, top view.
Source organism: Hepacivirus hominis
Primary publication:
Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
Nageswara Rao D, Zephyr J, Henes M, Chan ET, Matthew AN, Hedger AK, Conway HL, Saeed M, Newton A, Petropoulos CJ, Huang W, Kurt Yilmaz N, Schiffer CA, Ali A
J Med Chem 64 11972-11989 (2021)
PMID: 34405680

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: 200 amino acids
Theoretical weight: 21.22 KDa
Source organism: Hepacivirus hominis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A0B4WYC6 (Residues: 4-181; Coverage: 98%)
Sequence domains: Hepatitis C virus NS3 protease

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand XT4 1 x XT4
Ligand EDO 4 x EDO
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 55.062Å b: 60.042Å c: 58.808Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.163 0.184
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 citation in other articles

Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Shaqra et al. (2022)
3 more

1 mention without citation

Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
Nageswara Rao et al. (2021)