› 2g8e

X-ray diffraction
2.25Å resolution

Calpain 1 proteolytic core in complex with SNJ-1715, a cyclic hemiacetal-type inhibitor

Released:
DOI: 10.2210/pdb2g8e/pdb
PDB entry 2g8e coloured by chain, front view.
PDB entry 2g8e coloured by chain, side view.
PDB entry 2g8e coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Calpain inhibition by alpha-ketoamide and cyclic hemiacetal inhibitors revealed by X-ray crystallography.
Cuerrier D, Moldoveanu T, Inoue J, Davies PL, Campbell RL
Biochemistry 45 7446-52 (2006)
PMID: 16768440

Function and Biology Details

Reaction catalysed: 
Broad endopeptidase specificity.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161316 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Calpain-1 catalytic subunit Chain: A
Molecule details ›
Chain: A
Length: 339 amino acids
Theoretical weight: 38.8 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P97571 (Residues: 26-356; Coverage: 46%)
Gene names: Capn1, Cls1
Sequence domains: Calpain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

3 bound ligands:
Ligand CA 2 x CA
Ligand 0M6 1 x 0M6
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P4322
Unit cell:
a: 85.542Å b: 85.542Å c: 117.946Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.177 0.244
Expression system: Escherichia coli BL21

Quick links

Citations

8 review citations

The calpains: modular designs and functional diversity.
Croall et al. (2007)
7 more

2 mentions without citation

Design, synthesis, and optimization of novel epoxide incorporating peptidomimetics as selective calpain inhibitors.
Schiefer et al. (2013)
1 more