› 6px9

X-ray diffraction
2.88Å resolution

Crystal structure of procaspase-8 in complex with covalent small molecule inhibitor 63-R

Released:
DOI: 10.2210/pdb6px9/pdb
PDB entry 6px9 coloured by chain, front view.
PDB entry 6px9 coloured by chain, side view.
PDB entry 6px9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
Xu JH, Eberhardt J, Hill-Payne B, González-Páez GE, Castellón JO, Cravatt BF, Forli S, Wolan DW, Backus KM
ACS Chem Biol 15 575-586 (2020)
PMID: 31927936

Function and Biology Details

Reaction catalysed: 
Strict requirement for Asp at position P1 and has a preferred cleavage sequence of (Leu/Asp/Val)-Glu-Thr-Asp-|-(Gly/Ser/Ala)
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-172100 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Caspase-8 subunit p18 Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 274 amino acids
Theoretical weight: 31.2 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q14790 (Residues: 217-479; Coverage: 55%)
Gene names: CASP8, MCH5
Sequence domains: Caspase domain

Ligands and Environments

1 bound ligand:
Ligand 63R 1 x 63R
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P31
Unit cell:
a: 101.311Å b: 101.311Å c: 175.547Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.289 0.286 0.366
Expression system: Escherichia coli

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Citations

2 citation in other articles

Multiplexed CuAAC Suzuki-Miyaura Labeling for Tandem Activity-Based Chemoproteomic Profiling.
Cao et al. (2021)
1 more

3 mentions without citation

Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
Xu et al. (2020)
2 more