› 6hk7

X-ray diffraction
3.2Å resolution

Crystal structure of GSK-3B in complex with pyrazine inhibitor C50

Released:
DOI: 10.2210/pdb6hk7/pdb
PDB entry 6hk7 coloured by chain, front view.
PDB entry 6hk7 coloured by chain, side view.
PDB entry 6hk7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
Gobbo D, Piretti V, Di Martino RMC, Tripathi SK, Giabbai B, Storici P, Demitri N, Girotto S, Decherchi S, Cavalli A
J Chem Theory Comput 15 4646-4659 (2019)
PMID: 31246463

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 Chain: A
Molecule details ›
Chain: A
Length: 347 amino acids
Theoretical weight: 39.53 KDa
Source organism: Homo sapiens
Expression system: Baculovirus expression vector pFastBac1-HM
UniProt:
  • Canonical: P49841 (Residues: 36-382; Coverage: 83%)
Gene name: GSK3B
Sequence domains: Protein kinase domain

Ligands and Environments

3 bound ligands:
Ligand GOL 1 x GOL
Ligand DMS 1 x DMS
Ligand G8N 1 x G8N
1 modified residue:
Ligand PTR 1 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 5.2R
Spacegroup: C2221
Unit cell:
a: 85.979Å b: 103.727Å c: 108.92Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.2 0.286
Expression system: Baculovirus expression vector pFastBac1-HM

Quick links

Citations

2 review citations

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.
Decherchi et al. (2020)
1 more