› 5e0j

X-ray diffraction
1.2Å resolution

1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor

Released:
DOI: 10.2210/pdb5e0j/pdb
PDB entry 5e0j coloured by chain, front view.
PDB entry 5e0j coloured by chain, side view.
PDB entry 5e0j coloured by chain, top view.
Source organism: Norovirus Hu/1968/US
Primary publication:
Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Weerawarna PM, Kim Y, Galasiti Kankanamalage AC, Damalanka VC, Lushington GH, Alliston KR, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC
Eur J Med Chem 119 300-18 (2016)
PMID: 27235842

Function and Biology Details

Reactions catalysed: 
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
Endopeptidase with a preference for cleavage when the P1 position is occupied by Glu-|- and the P1' position is occupied by Gly-|-
NTP + H(2)O = NDP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-182856 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3C-like protease Chain: A
Molecule details ›
Chain: A
Length: 188 amino acids
Theoretical weight: 20.13 KDa
Source organism: Norovirus Hu/1968/US
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q83883 (Residues: 1101-1281; Coverage: 10%)
Gene name: ORF1
Structure domains: Trypsin-like serine proteases

Ligands and Environments

2 bound ligands:
Ligand CL 3 x CL
Ligand 5LJ 1 x 5LJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2
Unit cell:
a: 66.666Å b: 37.159Å c: 61.859Å
α: 90° β: 110.04° γ: 90°
R-values:
R R work R free
0.138 0.136 0.165
Expression system: Escherichia coli BL21

Quick links

Citations

8 review citations

Antiviral Drug Discovery: Norovirus Proteases and Development of Inhibitors.
Chang et al. (2019)
7 more

3 mentions without citation

Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Weerawarna et al. (2016)
2 more