› 1sve

X-ray diffraction
2.49Å resolution

Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1

Released:
DOI: 10.2210/pdb1sve/pdb
PDB entry 1sve coloured by chain, front view.
PDB entry 1sve coloured by chain, side view.
PDB entry 1sve coloured by chain, top view.
Source organisms:
Primary publication:
Structure-based optimization of novel azepane derivatives as PKB inhibitors.
Breitenlechner CB, Wegge T, Berillon L, Graul K, Marzenell K, Friebe WG, Thomas U, Schumacher R, Huber R, Engh RA, Masjost B
J Med Chem 47 1375-90 (2004)
PMID: 14998327

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132591 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 350 amino acids
Theoretical weight: 40.79 KDa
Source organism: Bos taurus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00517 (Residues: 2-351; Coverage: 100%)
Gene name: PRKACA
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chain: B
Molecule details ›
Chain: B
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Oryctolagus cuniculus
Expression system: Not provided
UniProt:
  • Canonical: P61926 (Residues: 6-25; Coverage: 26%)
Gene names: PKIA, PRKACN1

Ligands and Environments

3 bound ligands:
Ligand NA 1 x NA
Ligand I01 1 x I01
Ligand MG8 1 x MG8
2 modified residues:
Ligand SEP 2 x SEP
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 74.24Å b: 76.32Å c: 79.74Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.199 0.257
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

8 review citations

Drug discovery approaches targeting the PI3K/Akt pathway in cancer.
Garcia-Echeverria et al. (2008)
7 more

3 mentions without citation

Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery.
Hall et al. (2015)
2 more