› 4bhn

X-ray diffraction
2.3Å resolution

Crystal Structures of Ask1-inhibitor Complexes

Released:
DOI: 10.2210/pdb4bhn/pdb
PDB entry 4bhn coloured by chain, front view.
PDB entry 4bhn coloured by chain, side view.
PDB entry 4bhn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structures of ASK1-inhibtor complexes provide a platform for structure-based drug design.
Singh O, Shillings A, Craggs P, Wall I, Rowland P, Skarzynski T, Hobbs CI, Hardwick P, Tanner R, Blunt M, Witty DR, Smith KJ
Protein Sci 22 1071-7 (2013)
PMID: 23776076

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-573047 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase kinase kinase 5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 334 amino acids
Theoretical weight: 37.52 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q99683 (Residues: 660-977; Coverage: 23%)
Gene names: ASK1, MAP3K5, MAPKKK5, MEKK5
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand BH9 2 x BH9
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P6522
Unit cell:
a: 77.493Å b: 77.493Å c: 423.834Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.197 0.196 0.235
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Guidelines for the successful generation of protein-ligand complex crystals.
Müller I. (2017)
10 other articles

2 mentions without citation

Crystal structures of ASK1-inhibtor complexes provide a platform for structure-based drug design.
Singh et al. (2013)
1 more