› 4ptg

X-ray diffraction
2.36Å resolution

Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b

Released:
DOI: 10.2210/pdb4ptg/pdb
PDB entry 4ptg coloured by chain, front view.
PDB entry 4ptg coloured by chain, side view.
PDB entry 4ptg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Sivaprakasam P, Han X, Civiello RL, Jacutin-Porte S, Kish K, Pokross M, Lewis HA, Ahmed N, Szapiel N, Newitt JA, Baldwin ET, Xiao H, Krause CM, Park H, Nophsker M, Lippy JS, Burton CR, Langley DR, Macor JE, Dubowchik GM
Bioorg Med Chem Lett 25 1856-63 (2015)
PMID: 25845281

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
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 81.197Å b: 83.372Å c: 177.416Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.171 0.211
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

Multitarget Therapeutic Strategies for Alzheimer's Disease: Review on Emerging Target Combinations.
Maramai et al. (2020)
5 more

5 mentions without citation

3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery.
Kooistra et al. (2018)
4 more