› 4n7j

X-ray diffraction
1.67Å resolution

Tailoring Small Molecules for an Allosteric Site on Procaspase-6

Released:
DOI: 10.2210/pdb4n7j/pdb
PDB entry 4n7j coloured by chain, front view.
PDB entry 4n7j coloured by chain, side view.
PDB entry 4n7j coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Tailoring small molecules for an allosteric site on procaspase-6.
Murray J, Giannetti AM, Steffek M, Gibbons P, Hearn BR, Cohen F, Tam C, Pozniak C, Bravo B, Lewcock J, Jaishankar P, Ly CQ, Zhao X, Tang Y, Chugha P, Arkin MR, Flygare J, Renslo AR
ChemMedChem 9 73-7, 2 (2014)
PMID: 24259468

Function and Biology Details

Reaction catalysed: 
Strict requirement for Asp at position P1 and has a preferred cleavage sequence of Val-Glu-His-Asp-|-
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-157270 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Caspase-6 Chains: A, B
Molecule details ›
Chains: A, B
Length: 282 amino acids
Theoretical weight: 32.31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P55212 (Residues: 24-293; Coverage: 92%)
Gene names: CASP6, MCH2
Sequence domains: Caspase domain
Structure domains: Rossmann fold

Ligands and Environments

2 bound ligands:
Ligand PO4 5 x PO4
Ligand 2GQ 1 x 2GQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P43212
Unit cell:
a: 116.004Å b: 116.004Å c: 79.532Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.158 0.157 0.182
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Twenty years on: the impact of fragments on drug discovery.
Erlanson et al. (2016)
1 more

2 mentions without citation

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