› 1me3

X-ray diffraction
1.2Å resolution

High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II)

Released:
DOI: 10.2210/pdb1me3/pdb
PDB entry 1me3 coloured by chain, front view.
PDB entry 1me3 coloured by chain, side view.
PDB entry 1me3 coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Crystal structures of reversible ketone-Based inhibitors of the cysteine protease cruzain.
Huang L, Brinen LS, Ellman JA
Bioorg Med Chem 11 21-9 (2003)
PMID: 12467703

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: A
Molecule details ›
Chain: A
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 P10 1 x P10
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P21
Unit cell:
a: 42.57Å b: 51.59Å c: 45.95Å
α: 90° β: 116.62° γ: 90°
R-values:
R R work R free
0.105 0.093 0.135
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Cruzain inhibitors: efforts made, current leads and a structural outlook of new hits.
Martinez-Mayorga et al. (2015)
29 other articles

14 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)
13 more