› 4bf2

X-ray diffraction
2.11Å resolution

Crystal Structures of Ask1-inhibitor Complexes

Released:
DOI: 10.2210/pdb4bf2/pdb
PDB entry 4bf2 coloured by chain, front view.
PDB entry 4bf2 coloured by chain, side view.
PDB entry 4bf2 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-189242 (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

3 bound ligands:
Ligand STU 2 x STU
Ligand GOL 1 x GOL
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P6522
Unit cell:
a: 78.25Å b: 78.25Å c: 421.38Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.206 0.247
Expression system: Spodoptera frugiperda

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Citations

1 review citation

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

5 mentions without citation

Inhibition of apoptosis signal-regulating kinase by paeoniflorin attenuates neuroinflammation and ameliorates neuropathic pain.
Zhou et al. (2019)
4 more