› 3iut

X-ray diffraction
1.2Å resolution

The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor

Released:
DOI: 10.2210/pdb3iut/pdb
PDB entry 3iut coloured by chain, front view.
PDB entry 3iut coloured by chain, side view.
PDB entry 3iut coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Nonpeptidic tetrafluorophenoxymethyl ketone cruzain inhibitors as promising new leads for Chagas disease chemotherapy.
Brak K, Kerr ID, Barrett KT, Fuchi N, Debnath M, Ang K, Engel JC, McKerrow JH, Doyle PS, Brinen LS, Ellman JA
J Med Chem 53 1763-73 (2010)
PMID: 20088534

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: 221 amino acids
Theoretical weight: 23.5 KDa
Source organism: Trypanosoma cruzi
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P25779 (Residues: 123-337; Coverage: 48%)
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

2 bound ligands:
Ligand KB2 1 x KB2
Ligand EDO 4 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P21
Unit cell:
a: 44.081Å b: 51.451Å c: 45.853Å
α: 90° β: 115.5° γ: 90°
R-values:
R R work R free
0.128 0.127 0.153
Expression system: Komagataella pastoris

Quick links

Citations

12 review citations

Electron transfer and reaction mechanism of laccases.
Jones et al. (2015)
11 more

10 mentions without citation

Copaifera of the Neotropics: A Review of the Phytochemistry and Pharmacology.
da Trindade et al. (2018)
9 more