› 3kku

X-ray diffraction
1.28Å resolution

Cruzain in complex with a non-covalent ligand

Released:
DOI: 10.2210/pdb3kku/pdb
PDB entry 3kku coloured by chain, front view.
PDB entry 3kku coloured by chain, side view.
PDB entry 3kku coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ, Shoichet BK
J Med Chem 53 4891-905 (2010)
PMID: 20540517

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 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

3 bound ligands:
Ligand B95 1 x B95
Ligand EDO 10 x EDO
Ligand Z22 1 x Z22
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P6522
Unit cell:
a: 82.978Å b: 82.978Å c: 101.733Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.116 0.115 0.144
Expression system: Escherichia coli

Quick links

Citations

17 review citations

Structure-based drug screening for G-protein-coupled receptors.
Shoichet et al. (2012)
16 more

15 mentions without citation

Computational approaches towards the discovery and optimisation of cruzain inhibitors.
Santos et al. (2022)
14 more