› 6f6r

X-ray diffraction
1.8Å resolution

Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide

Released:
DOI: 10.2210/pdb6f6r/pdb
PDB entry 6f6r coloured by chain, front view.
PDB entry 6f6r coloured by chain, side view.
PDB entry 6f6r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
Fournier JF, Clary L, Chambon S, Dumais L, Harris CS, Millois-Barbuis C, Pierre R, Talano S, Thoreau E, Aubert J, Aurelly M, Bouix-Peter C, Brethon A, Chantalat L, Christin O, Comino C, El-Bazbouz G, Ghilini AL, Isabet T, Lardy C, Luzy AP, Mathieu C, Mebrouk K, Orfila D, Pascau J, Reverse K, Roche D, Rodeschini V, Hennequin LF
J. Med. Chem. (2018)
PMID: 29648825

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
hetero tetramer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151484 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Caspase-1 subunit p20 Chain: A
Molecule details ›
Chain: A
Length: 180 amino acids
Theoretical weight: 20.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P29466 (Residues: 118-297; Coverage: 45%)
Gene names: CASP1, IL1BC, IL1BCE
Sequence domains: Caspase domain
Structure domains: Rossmann fold
Caspase-1 subunit p10 Chain: B
Molecule details ›
Chain: B
Length: 88 amino acids
Theoretical weight: 10.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P29466 (Residues: 317-404; Coverage: 22%)
Gene names: CASP1, IL1BC, IL1BCE
Sequence domains: Caspase domain
Structure domains: Caspase-like

Ligands and Environments

2 bound ligands:
Ligand CVE 1 x CVE
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: P43212
Unit cell:
a: 64.14Å b: 64.14Å c: 165.85Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.173 0.205
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Clinical efficacy of tanshinone capsules combined with varying concentrations of 5-ALA-PDT in the treatment of cystic acne.
Yao et al. (2021)

5 mentions without citation

A Novel Defined Pyroptosis-Related Gene Signature for Predicting Prognosis and Treatment of Glioma.
Yang et al. (2022)
4 more