› 3l1s

X-ray diffraction
2.9Å resolution

3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3

Released:
DOI: 10.2210/pdb3l1s/pdb
PDB entry 3l1s coloured by chain, front view.
PDB entry 3l1s coloured by chain, side view.
PDB entry 3l1s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3beta.
Arnost M, Pierce A, ter Haar E, Lauffer D, Madden J, Tanner K, Green J
Bioorg Med Chem Lett 20 1661-4 (2010)
PMID: 20138514

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: 414 amino acids
Theoretical weight: 46.11 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: P49841 (Residues: 7-420; Coverage: 99%)
Gene name: GSK3B
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand Z92 2 x Z92
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 82.6Å b: 84.8Å c: 178Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.232
Expression system: Trichoplusia ni

Quick links

Citations

1 review citation

Structure-based drug discovery and protein targets in the CNS.
Hubbard RE. (2011)
21 other articles

7 mentions without citation

Small-Molecule Inhibitors of GSK-3: Structural Insights and Their Application to Alzheimer's Disease Models.
Kramer et al. (2012)
6 more