› 4fea

X-ray diffraction
3.79Å resolution

Crystal structure of CASPASE-7 in Complex with allosteric inhibitor

Released:
DOI: 10.2210/pdb4fea/pdb
PDB entry 4fea coloured by chain, front view.
PDB entry 4fea coloured by chain, side view.
PDB entry 4fea coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A class of allosteric caspase inhibitors identified by high-throughput screening.
Feldman T, Kabaleeswaran V, Jang SB, Antczak C, Djaballah H, Wu H, Jiang X
Mol Cell 47 585-95 (2012)
PMID: 22795132

Function and Biology Details

Reaction catalysed: 
Strict requirement for an Asp residue at position P1 and has a preferred cleavage sequence of Asp-Glu-Val-Asp-|-
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-157233 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Caspase-7 subunit p20 Chains: A, B
Molecule details ›
Chains: A, B
Length: 247 amino acids
Theoretical weight: 28.09 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P55210 (Residues: 57-303; Coverage: 82%)
Gene names: CASP7, MCH3
Sequence domains: Caspase domain
Structure domains: Rossmann fold

Ligands and Environments

1 bound ligand:
Ligand 0TE 2 x 0TE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P3221
Unit cell:
a: 88.72Å b: 88.72Å c: 185.66Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.242 0.236 0.286
Expression system: Escherichia coli

Quick links

Citations

13 review citations

Harnessing allostery: a novel approach to drug discovery.
Lu et al. (2014)
12 more

3 mentions without citation

Small Molecule Active Site Directed Tools for Studying Human Caspases.
Poreba et al. (2015)
2 more