› 6v6l

X-ray diffraction
2.19Å resolution

Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one

Released:
DOI: 10.2210/pdb6v6l/pdb
PDB entry 6v6l coloured by chain, front view.
PDB entry 6v6l coloured by chain, side view.
PDB entry 6v6l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors.
Ramurthy S, Pfister KB, Boyce RS, Brown SP, Costales AQ, Desai MC, Fang E, Levine BH, Ng SC, Nuss JM, Ring DB, Shafer CM, Shu W, Subramanian S, Wagman AS, Wang H, Bussiere DE
Bioorg Med Chem Lett 30 126930 (2020)
PMID: 31926786

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 Chain: A
Molecule details ›
Chain: A
Length: 420 amino acids
Theoretical weight: 46.88 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

2 bound ligands:
Ligand QQA 1 x QQA
Ligand PO4 1 x PO4
1 modified residue:
Ligand PTR 1 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21
Unit cell:
a: 55.08Å b: 64.76Å c: 58.25Å
α: 90° β: 100.13° γ: 90°
R-values:
R R work R free
0.204 0.203 0.234
Expression system: Spodoptera frugiperda

Quick links

Citations

1 citations in other articles

Synthesis and biological evaluation of thieno[3,2-c]pyrazol-3-amine derivatives as potent glycogen synthase kinase 3β inhibitors for Alzheimer's disease.
Yan et al. (2022)

2 mentions without citation

Repurposing cancer drugs identifies kenpaullone which ameliorates pathologic pain in preclinical models via normalization of inhibitory neurotransmission.
Yeo et al. (2021)
1 more