› 5f95

X-ray diffraction
2.52Å resolution

Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide

Released:
DOI: 10.2210/pdb5f95/pdb
PDB entry 5f95 coloured by chain, front view.
PDB entry 5f95 coloured by chain, side view.
PDB entry 5f95 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
Luo G, Chen L, Burton CR, Xiao H, Sivaprakasam P, Krause CM, Cao Y, Liu N, Lippy J, Clarke WJ, Snow K, Raybon J, Arora V, Pokross M, Kish K, Lewis HA, Langley DR, Macor JE, Dubowchik GM
J Med Chem 59 1041-51 (2016)
PMID: 26751161

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:
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: 350 amino acids
Theoretical weight: 39.84 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: P49841 (Residues: 36-385; Coverage: 83%)
Gene name: GSK3B
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3UP 2 x 3UP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 80.979Å b: 82.744Å c: 177.609Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.202 0.242
Expression system: unidentified baculovirus

Quick links

Citations

3 review citations

Glycogen Synthase Kinase-3 Inhibitors: Preclinical and Clinical Focus on CNS-A Decade Onward.
Arciniegas Ruiz et al. (2021)
2 more

3 mentions without citation

A Unique GSK-3β inhibitor B10 Has a Direct Effect on Aβ, Targets Tau and Metal Dyshomeostasis, and Promotes Neuronal Neurite Outgrowth.
Shi et al. (2020)
2 more