› 4ps1

X-ray diffraction
1.73Å resolution

Caspase-8 specific unnatural amino acid peptides

Released:
DOI: 10.2210/pdb4ps1/pdb
PDB entry 4ps1 coloured by chain, front view.
PDB entry 4ps1 coloured by chain, side view.
PDB entry 4ps1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Vickers CJ, González-Páez GE, Litwin KM, Umotoy JC, Coutsias EA, Wolan DW
ACS Chem Biol 9 2194-8 (2014)
PMID: 25079698

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-165051 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Caspase-8 subunit p18 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 275 amino acids
Theoretical weight: 31.45 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
Structure domains: Rossmann fold
(BAL)LQ(HYP)(1U8) PEPTIDE Chains: E, F, G, H
Molecule details ›
Chains: E, F, G, H
Length: 5 amino acids
Theoretical weight: 705 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand DTT 4 x DTT
1 modified residue:
Ligand HYP 4 x HYP

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: C2
Unit cell:
a: 115.87Å b: 144.603Å c: 86.193Å
α: 90° β: 123.86° γ: 90°
R-values:
R R work R free
0.154 0.152 0.185
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

5 review citations

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

3 mentions without citation

Prediction and validation of potential molecular targets for the combination of Astragalus membranaceus and Angelica sinensis in the treatment of atherosclerosis based on network pharmacology.
Wang et al. (2022)
2 more