› 4qh6

X-ray diffraction
3.13Å resolution

Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE

Released:
DOI: 10.2210/pdb4qh6/pdb
PDB entry 4qh6 coloured by chain, front view.
PDB entry 4qh6 coloured by chain, side view.
PDB entry 4qh6 coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Avelar LA, Camilo CD, de Albuquerque S, Fernandes WB, Gonçalez C, Kenny PW, Leitão A, McKerrow JH, Montanari CA, Orozco EV, Ribeiro JF, Rocha JR, Rosini F, Saidel ME
PLoS Negl Trop Dis 9 e0003916 (2015)
PMID: 26173110

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, B, C, D, E
Molecule details ›
Chains: A, B, C, D, E
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 33L 1 x 33L
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P43212
Unit cell:
a: 137.79Å b: 137.79Å c: 166.48Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.206 0.204 0.244
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid.
Xiong et al. (2021)
1 more

5 mentions without citation

Covalent Inhibitors for Neglected Diseases: An Exploration of Novel Therapeutic Options.
Alves et al. (2023)
4 more