› 4klb

X-ray diffraction
2.62Å resolution

Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176

Released:
DOI: 10.2210/pdb4klb/pdb
PDB entry 4klb coloured by chain, front view.
PDB entry 4klb coloured by chain, side view.
PDB entry 4klb coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay.
Wiggers HJ, Rocha JR, Fernandes WB, Sesti-Costa R, Carneiro ZA, Cheleski J, da Silva AB, Juliano L, Cezari MH, Silva JS, McKerrow JH, Montanari CA
PLoS Negl Trop Dis 7 e2370 (2013)
PMID: 23991231

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 BL21(DE3)
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 1RV 3 x 1RV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P43212
Unit cell:
a: 138.72Å b: 138.72Å c: 163.58Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.239
Expression system: Escherichia coli BL21(DE3)

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Citations

8 review citations

Hierarchical virtual screening approaches in small molecule drug discovery.
Kumar et al. (2015)
7 more

5 mentions without citation

Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay.
Wiggers et al. (2013)
4 more