› 3ow3

X-ray diffraction
1.9Å resolution

Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors

Released:
DOI: 10.2210/pdb3ow3/pdb
PDB entry 3ow3 coloured by chain, front view.
PDB entry 3ow3 coloured by chain, side view.
PDB entry 3ow3 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bencsik JR, Xiao D, Blake JF, Kallan NC, Mitchell IS, Spencer KL, Xu R, Gloor SL, Martinson M, Risom T, Woessner RD, Dizon F, Wu WI, Vigers GP, Brandhuber BJ, Skelton NJ, Prior WW, Murray LJ
Bioorg Med Chem Lett 20 7037-41 (2010)
PMID: 20971641

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138546 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 350 amino acids
Theoretical weight: 40.66 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P05132 (Residues: 2-351; Coverage: 100%)
Gene names: Pkaca, Prkaca
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chain: B
Molecule details ›
Chain: B
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Mus musculus
Expression system: Not provided
UniProt:
  • Canonical: P63248 (Residues: 6-25; Coverage: 26%)
Gene name: Pkia

Ligands and Environments

1 bound ligand:
Ligand SMY 1 x SMY
2 modified residues:
Ligand TPO 1 x TPO
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 58.249Å b: 79.463Å c: 98.118Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.164 0.21
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

6 review citations

Profound methyl effects in drug discovery and a call for new C-H methylation reactions.
Schönherr et al. (2013)
5 more

3 mentions without citation

Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR.
Quesada-Romero et al. (2014)
2 more