› 4afj

X-ray diffraction
1.98Å resolution

5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors

Released:
DOI: 10.2210/pdb4afj/pdb
PDB entry 4afj coloured by chain, front view.
PDB entry 4afj coloured by chain, side view.
PDB entry 4afj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
5-Aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors.
Gentile G, Merlo G, Pozzan A, Bernasconi G, Bax B, Bamborough P, Bridges A, Carter P, Neu M, Yao G, Brough C, Cutler G, Coffin A, Belyanskaya S
Bioorg Med Chem Lett 22 1989-94 (2012)
PMID: 22310227

Function and Biology Details

Reactions catalysed: 
ATP + a protein = ADP + a phosphoprotein
ATP + [tau protein] = ADP + [tau protein] phosphate
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-156060 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Glycogen synthase kinase-3 beta Chains: A, B
Molecule details ›
Chains: A, B
Length: 367 amino acids
Theoretical weight: 41.61 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P49841 (Residues: 27-393; Coverage: 87%)
Gene name: GSK3B
Sequence domains: Protein kinase domain
Structure domains:
Proto-oncogene FRAT1 Chains: X, Y
Molecule details ›
Chains: X, Y
Length: 30 amino acids
Theoretical weight: 3.57 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q92837 (Residues: 197-226; Coverage: 11%)
Gene name: FRAT1

Ligands and Environments

3 bound ligands:
Ligand SO4 6 x SO4
Ligand GOL 7 x GOL
Ligand SJJ 2 x SJJ
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: R32
Unit cell:
a: 152.317Å b: 152.317Å c: 199.054Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.179 0.178 0.216
Expression system: Spodoptera frugiperda

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Citations

1 review citation

Chemical ligation methods for the tagging of DNA-encoded chemical libraries.
Keefe et al. (2015)
14 other articles

6 mentions without citation

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Zhao et al. (2021)
5 more