› 3lxs

X-ray diffraction
1.5Å resolution

Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483)

Released:
DOI: 10.2210/pdb3lxs/pdb
PDB entry 3lxs coloured by chain, front view.
PDB entry 3lxs coloured by chain, side view.
PDB entry 3lxs coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
In vitro and in vivo studies of the trypanocidal properties of WRR-483 against Trypanosoma cruzi.
Chen YT, Brinen LS, Kerr ID, Hansell E, Doyle PS, McKerrow JH, Roush WR
PLoS Negl Trop Dis 4 (2010)
PMID: 20856868

Function and Biology Details

Reaction catalysed: 
Broad endopeptidase specificity similar to that of cathepsin L.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150579 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cruzipain Chains: A, C
Molecule details ›
Chains: A, C
Length: 215 amino acids
Theoretical weight: 22.72 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli
UniProt:
  • Canonical: P25779 (Residues: 123-337; Coverage: 48%)
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

3 bound ligands:
Ligand 4MC 2 x 4MC
Ligand EDO 17 x EDO
Ligand SO4 7 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: C2
Unit cell:
a: 134.35Å b: 38.15Å c: 95.16Å
α: 90° β: 114.36° γ: 90°
R-values:
R R work R free
0.124 0.122 0.158
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Coronaviruses - drug discovery and therapeutic options.
Zumla et al. (2016)
9 more

6 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
5 more