› 4xui

X-ray diffraction
2.51Å resolution

Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669)

Released:
DOI: 10.2210/pdb4xui/pdb
PDB 4xui coloured by chain and viewed from the front.
PDB 4xui coloured by chain and viewed from the side.
PDB 4xui coloured by chain and viewed from the top.
Source organism: Trypanosoma cruzi
Primary publication:
Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Jones BD, Tochowicz A, Tang Y, Cameron MD, McCall LI, Hirata K, Siqueira-Neto JL, Reed SL, McKerrow JH, Roush WR
ACS Med Chem Lett 7 77-82 (2016)
PMID: 26819670

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cruzipain Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 216 amino acids
Theoretical weight: 22.77 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli
UniProt:
  • Canonical: P25779 (Residues: 122-337; Coverage: 48%)
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

2 bound ligands:
Ligand 2VC 3 x 2VC
Ligand EDO 4 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P32
Unit cell:
a: 101.2Å b: 101.2Å c: 64.9Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.163 0.16 0.189
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Cysteine proteases in protozoan parasites.
Siqueira-Neto et al. (2018)
1 more

2 mentions without citation

The gene repertoire of the main cysteine protease of Trypanosoma cruzi, cruzipain, reveals four sub-types with distinct active sites.
Santos et al. (2021)
1 more