› 8djd

X-ray diffraction
2.2Å resolution

CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE

Released:
DOI: 10.2210/pdb8djd/pdb
PDB entry 8djd coloured by chain, front view.
PDB entry 8djd coloured by chain, side view.
PDB entry 8djd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-activity relationship (SAR) studies on substituted N-(pyridin-3-yl)-2-amino-isonicotinamides as highly potent and selective glycogen synthase kinase-3 (GSK-3) inhibitors.
Luo G, Chen L, Jacutin-Porte S, Han Y, Burton CR, Xiao H, Krause CM, Cao Y, Liu N, Kish K, Lewis HA, Macor JE, Dubowchik GM
Bioorg Med Chem Lett 81 129143 (2023)
PMID: 36669575

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:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156055 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Glycogen synthase kinase-3 beta Chains: A, B
Molecule details ›
Chains: A, B
Length: 441 amino acids
Theoretical weight: 49.29 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P49841 (Residues: 1-420; Coverage: 100%)
Gene name: GSK3B
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand U3E 2 x U3E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 80.677Å b: 83.659Å c: 177.306Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.208 0.222
Expression system: Spodoptera frugiperda

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