› 1u9q

X-ray diffraction
2.3Å resolution

Crystal structure of cruzain bound to an alpha-ketoester

Released:
DOI: 10.2210/pdb1u9q/pdb
PDB entry 1u9q coloured by chain, front view.
PDB entry 1u9q coloured by chain, side view.
PDB entry 1u9q coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease.
Choe Y, Brinen LS, Price MS, Engel JC, Lange M, Grisostomi C, Weston SG, Pallai PV, Cheng H, Hardy LW, Hartsough DS, McMakin M, Tilton RF, Baldino CM, Craik CS
Bioorg Med Chem 13 2141-56 (2005)
PMID: 15727867

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 domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150579 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cruzipain Chain: X
Molecule details ›
Chain: X
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

1 bound ligand:
Ligand 186 1 x 186
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21
Unit cell:
a: 45.72Å b: 50.675Å c: 45.576Å
α: 90° β: 116.74° γ: 90°
R-values:
R R work R free
0.136 0.132 0.218
Expression system: Escherichia coli

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Citations

4 review citations

Trypanosoma cruzi targets for new chemotherapeutic approaches.
Soeiro et al. (2009)
3 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