› 5vio

X-ray diffraction
2.84Å resolution

Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13)

Released:
DOI: 10.2210/pdb5vio/pdb
PDB entry 5vio coloured by chain, front view.
PDB entry 5vio coloured by chain, side view.
PDB entry 5vio coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Lovering F, Morgan P, Allais C, Aulabaugh A, Brodfuehrer J, Chang J, Coe J, Ding W, Dowty H, Fleming M, Frisbie R, Guzova J, Hepworth D, Jasti J, Kortum S, Kurumbail R, Mohan S, Papaioannou N, Strohbach JW, Vincent F, Lee K, Zapf CW
Eur J Med Chem 145 606-621 (2018)
PMID: 29348070

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189242 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase 5 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 293 amino acids
Theoretical weight: 32.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q99683 (Residues: 659-951; Coverage: 21%)
Gene names: ASK1, MAP3K5, MAPKKK5, MEKK5
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 9E4 3 x 9E4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 40.39Å b: 132.43Å c: 135.63Å
α: 90° β: 92.29° γ: 90°
R-values:
R R work R free
0.181 0.179 0.216
Expression system: Escherichia coli

Quick links

Citations

6 citation in other articles

Pathogenesis of NASH: The Impact of Multiple Pathways.
Noureddin et al. (2018)
5 more