› 3e8c

X-ray diffraction
2.2Å resolution

Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors

Released:
DOI: 10.2210/pdb3e8c/pdb
PDB entry 3e8c coloured by chain, front view.
PDB entry 3e8c coloured by chain, side view.
PDB entry 3e8c coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Aminofurazans as potent inhibitors of AKT kinase.
Rouse MB, Seefeld MA, Leber JD, McNulty KC, Sun L, Miller WH, Zhang S, Minthorn EA, Concha NO, Choudhry AE, Schaber MD, Heerding DA
Bioorg Med Chem Lett 19 1508-11 (2009)
PMID: 19179070

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-132597 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 350 amino acids
Theoretical weight: 40.79 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P00517 (Residues: 2-351; Coverage: 100%)
Gene name: PRKACA
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chains: G, H, I, J, K, L
Molecule details ›
Chains: G, H, I, J, K, L
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Bos taurus
Expression system: Not provided
UniProt:
  • Canonical: Q3SX13 (Residues: 6-25; Coverage: 26%)
Gene name: PKIA

Ligands and Environments

1 bound ligand:
Ligand G96 6 x G96
2 modified residues:
Ligand SEP 12 x SEP
Ligand TPO 6 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 82.46Å b: 96.392Å c: 180.036Å
α: 90° β: 102.66° γ: 90°
R-values:
R R work R free
0.265 0.264 0.29
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

The impact of GPCR structures on pharmacology and structure-based drug design.
Congreve et al. (2010)
1 more

1 mention without citation

Conformational transition paths harbor structures useful for aiding drug discovery and understanding enzymatic mechanisms in protein kinases.
Wong CF. (2016)