› 6b8j

X-ray diffraction
2.6Å resolution

Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor

Released:
DOI: 10.2210/pdb6b8j/pdb
PDB entry 6b8j coloured by chain, front view.
PDB entry 6b8j coloured by chain, side view.
PDB entry 6b8j coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis, Binding Mode, and Antihyperglycemic Activity of Potent and Selective (5-Imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine Inhibitors of Glycogen Synthase Kinase 3.
Wagman AS, Boyce RS, Brown SP, Fang E, Goff D, Jansen JM, Le VP, Levine BH, Ng SC, Ni ZJ, Nuss JM, Pfister KB, Ramurthy S, Renhowe PA, Ring DB, Shu W, Subramanian S, Zhou XA, Shafer CM, Harrison SD, Johnson KW, Bussiere DE
J Med Chem 60 8482-8514 (2017)
PMID: 29016121

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156057 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
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
Structure domains:
VAL-SEP-ARG-ARG Chain: C
Molecule details ›
Chain: C
Length: 4 amino acids
Theoretical weight: 599 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand GOL 1 x GOL
Ligand 65C 1 x 65C
2 modified residues:
Ligand PTR 1 x PTR
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21
Unit cell:
a: 56.747Å b: 65.07Å c: 57.336Å
α: 90° β: 100.53° γ: 90°
R-values:
R R work R free
0.216 0.212 0.247
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

6 citation in other articles

Design and Synthesis of New Pyrimidine-Quinolone Hybrids as Novel hLDHA Inhibitors.
Díaz et al. (2022)
5 more

3 mentions without citation

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer's Disease.
de Sousa et al. (2022)
2 more