› 3ow4

X-ray diffraction
2.6Å resolution

Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors

Released:
DOI: 10.2210/pdb3ow4/pdb
PDB entry 3ow4 coloured by chain, front view.
PDB entry 3ow4 coloured by chain, side view.
PDB entry 3ow4 coloured by chain, top view.
Source organism: Homo sapiens
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

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152082 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
RAC-alpha serine/threonine-protein kinase Chains: A, B
Molecule details ›
Chains: A, B
Length: 341 amino acids
Theoretical weight: 39.47 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P31749 (Residues: 144-480; Coverage: 70%)
Gene names: AKT1, PKB, RAC
Sequence domains:
Structure domains:
Glycogen synthase kinase-3 beta Chains: C, D
Molecule details ›
Chains: C, D
Length: 10 amino acids
Theoretical weight: 1.12 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P49841 (Residues: 3-12; Coverage: 2%)
Gene name: GSK3B

Ligands and Environments

1 bound ligand:
Ligand SMY 2 x SMY
1 modified residue:
Ligand TPO 2 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P21
Unit cell:
a: 86.427Å b: 55.823Å c: 91.354Å
α: 90° β: 103.93° γ: 90°
R-values:
R R work R free
0.197 0.193 0.268
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

4 review citations

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

6 mentions without citation

Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein.
Primavera et al. (2023)
5 more