› 3l9l

X-ray diffraction
2Å resolution

Crystal structure of pka with compound 36

Released:
DOI: 10.2210/pdb3l9l/pdb
PDB entry 3l9l coloured by chain, front view.
PDB entry 3l9l coloured by chain, side view.
PDB entry 3l9l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Azole-based inhibitors of AKT/PKB for the treatment of cancer.
Zeng Q, Allen JG, Bourbeau MP, Wang X, Yao G, Tadesse S, Rider JT, Yuan CC, Hong FT, Lee MR, Zhang S, Lofgren JA, Freeman DJ, Yang S, Li C, Tominey E, Huang X, Hoffman D, Yamane HK, Fotsch C, Dominguez C, Hungate R, Zhang X
Bioorg Med Chem Lett 20 1559-64 (2010)
PMID: 20137943

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-148114 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 351 amino acids
Theoretical weight: 40.81 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P17612 (Residues: 1-351; Coverage: 100%)
Gene names: PKACA, PRKACA
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chains: C, D
Molecule details ›
Chains: C, D
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P61925 (Residues: 6-25; Coverage: 26%)
Gene names: PKIA, PRKACN1

Ligands and Environments

1 bound ligand:
Ligand L9L 2 x L9L
2 modified residues:
Ligand TPO 2 x TPO
Ligand SEP 2 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E DW
Spacegroup: C2
Unit cell:
a: 118.039Å b: 114.424Å c: 71.807Å
α: 90° β: 125.786° γ: 90°
R-values:
R R work R free
0.219 0.219 0.262
Expression system: Spodoptera frugiperda

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

3 mentions without citation

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