› 3qkl

X-ray diffraction
1.9Å resolution

Spirochromane Akt Inhibitors

Released:
DOI: 10.2210/pdb3qkl/pdb
PDB entry 3qkl coloured by chain, front view.
PDB entry 3qkl coloured by chain, side view.
PDB entry 3qkl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and SAR of spirochromane Akt inhibitors.
Kallan NC, Spencer KL, Blake JF, Xu R, Heizer J, Bencsik JR, Mitchell IS, Gloor SL, Martinson M, Risom T, Gross SD, Morales TH, Wu WI, Vigers GP, Brandhuber BJ, Skelton NJ
Bioorg Med Chem Lett 21 2410-4 (2011)
PMID: 21392984

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
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-152085 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
RAC-alpha serine/threonine-protein kinase Chain: A
Molecule details ›
Chain: A
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:
GSK-3 beta peptide Chain: C
Molecule details ›
Chain: C
Length: 10 amino acids
Theoretical weight: 1.12 KDa
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand SMR 1 x SMR
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P21
Unit cell:
a: 42.741Å b: 55.72Å c: 91.019Å
α: 90° β: 101.84° γ: 90°
R-values:
R R work R free
0.196 0.193 0.243
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

2 review citations

Inhibition of Akt with small molecules and biologics: historical perspective and current status of the patent landscape.
Mattmann et al. (2011)
1 more

11 mentions without citation

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