› 6y9s

X-ray diffraction
2.03Å resolution

Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16

Released:
DOI: 10.2210/pdb6y9s/pdb
PDB entry 6y9s coloured by chain, front view.
PDB entry 6y9s coloured by chain, side view.
PDB entry 6y9s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Novel Imidazopyridine GSK-3β Inhibitors Supported by Computational Approaches.
Buonfiglio R, Prati F, Bischetti M, Cavarischia C, Furlotti G, Ombrato R
Molecules 25 (2020)
PMID: 32380735

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: 39.88 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P49841 (Residues: 35-384; Coverage: 83%)
Gene name: GSK3B
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand OHK 2 x OHK
Ligand ACT 3 x ACT
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21
Unit cell:
a: 67.109Å b: 96.185Å c: 67.56Å
α: 90° β: 103.59° γ: 90°
R-values:
R R work R free
0.204 0.202 0.249
Expression system: Spodoptera frugiperda

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Citations

1 review citation

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

6 mentions without citation

Discovery of Novel Imidazopyridine GSK-3β Inhibitors Supported by Computational Approaches.
Buonfiglio et al. (2020)
5 more