› 8f9b

X-ray diffraction
2.65Å resolution

Compound 19 bound to procaspase-6

Released:
DOI: 10.2210/pdb8f9b/pdb
Model geometry
Fit model/data
PDB entry 8f9b coloured by chain, front view.
PDB entry 8f9b coloured by chain, side view.
PDB entry 8f9b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
Togo T, Tram L, Denton LG, ElHilali-Pollard X, Gu J, Jiang J, Liu C, Zhao Y, Zhao Y, Zheng Y, Zheng Y, Yang J, Fan P, Arkin MR, Härmä H, Sun D, Canan SS, Wheeler SE, Renslo AR
OpenAccess logo J Med Chem 66 9784-9796 (2023)
PMID: 37406165

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:

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 299 amino acids
Theoretical weight: 34.12 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P55212 (Residues: 1-293; Coverage: 100%)
Gene names: CASP6, MCH2
Sequence domains: Caspase domain

Ligands and Environments

1 bound ligand:
Ligand XN5 2 x XN5
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P61
Unit cell:
a: 101.94Å b: 101.94Å c: 321.98Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.195 0.193 0.23
Expression system: Escherichia coli

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