› 2xh5

X-ray diffraction
2.72Å resolution

Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB

Released:
DOI: 10.2210/pdb2xh5/pdb
PDB entry 2xh5 coloured by chain, front view.
PDB entry 2xh5 coloured by chain, side view.
PDB entry 2xh5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamides as selective, orally active inhibitors of protein kinase B (Akt).
McHardy T, Caldwell JJ, Cheung KM, Hunter LJ, Taylor K, Rowlands M, Ruddle R, Henley A, de Haven Brandon A, Valenti M, Davies TG, Fazal L, Seavers L, Raynaud FI, Eccles SA, Aherne GW, Garrett MD, Collins I
J Med Chem 53 2239-49 (2010)
PMID: 20151677

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-152088 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
RAC-beta serine/threonine-protein kinase Chain: A
Molecule details ›
Chain: A
Length: 342 amino acids
Theoretical weight: 39.86 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P31751 (Residues: 146-466, 467-479; Coverage: 69%)
Gene name: AKT2
Sequence domains:
Structure domains:
Glycogen synthase kinase-3 beta Chain: C
Molecule details ›
Chain: C
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 X37 1 x X37
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 44.948Å b: 61.233Å c: 135.671Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.211 0.305
Expression systems:
  • Spodoptera frugiperda
  • Not provided

Quick links

Citations

5 review citations

Akt inhibitors in cancer treatment: The long journey from drug discovery to clinical use (Review).
Nitulescu et al. (2016)
4 more

2 mentions without citation

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