› 4pi3

X-ray diffraction
1.27Å resolution

Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)

Released:
DOI: 10.2210/pdb4pi3/pdb
PDB entry 4pi3 coloured by chain, front view.
PDB entry 4pi3 coloured by chain, side view.
PDB entry 4pi3 coloured by chain, top view.
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:
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
Molecule details ›
Chains: A, B
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

1 bound ligand:
Ligand 2V5 2 x 2V5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: C2
Unit cell:
a: 133.923Å b: 38.669Å c: 94.646Å
α: 90° β: 113.91° γ: 90°
R-values:
R R work R free
0.175 0.174 0.197
Expression system: Escherichia coli

Quick links

Citations

2 review citations

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

4 mentions without citation

Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Jones et al. (2016)
3 more