› 3qkm

X-ray diffraction
2.2Å resolution

Spirocyclic sulfonamides as AKT inhibitors

Released:
DOI: 10.2210/pdb3qkm/pdb
PDB entry 3qkm coloured by chain, front view.
PDB entry 3qkm coloured by chain, side view.
PDB entry 3qkm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA.
Xu R, Banka A, Blake JF, Mitchell IS, Wallace EM, Bencsik JR, Kallan NC, Spencer KL, Gloor SL, Martinson M, Risom T, Gross SD, Morales TH, Wu WI, Vigers GP, Brandhuber BJ, Skelton NJ
Bioorg Med Chem Lett 21 2335-40 (2011)
PMID: 21420856

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152081 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
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:

Ligands and Environments

1 bound ligand:
Ligand SM9 1 x SM9
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 47.043Å b: 57.938Å c: 149.981Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.191 0.188 0.252
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

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

12 mentions without citation

Disordered Protein Kinase Regions in Regulation of Kinase Domain Cores.
Gógl et al. (2019)
11 more