› 2vo6

X-ray diffraction
1.97Å resolution

Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine

Released:
DOI: 10.2210/pdb2vo6/pdb
PDB entry 2vo6 coloured by chain, front view.
PDB entry 2vo6 coloured by chain, side view.
PDB entry 2vo6 coloured by chain, top view.
Source organisms:
Primary publication:
Identification of 4-(4-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as selective inhibitors of protein kinase B through fragment elaboration.
Caldwell JJ, Davies TG, Donald A, McHardy T, Rowlands MG, Aherne GW, Hunter LK, Taylor K, Ruddle R, Raynaud FI, Verdonk M, Workman P, Garrett MD, Collins I
J Med Chem 51 2147-57 (2008)
PMID: 18345609

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-132590 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 351 amino acids
Theoretical weight: 40.91 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P00517 (Residues: 1-351; Coverage: 100%)
Gene name: PRKACA
Sequence domains: Protein kinase domain
Structure domains:
cAMP-dependent protein kinase inhibitor alpha Chain: I
Molecule details ›
Chain: I
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P61925 (Residues: 6-25; Coverage: 26%)
Gene names: PKIA, PRKACN1

Ligands and Environments

2 bound ligands:
Ligand CL 1 x CL
Ligand M05 1 x M05
2 modified residues:
Ligand SEP 2 x SEP
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P212121
Unit cell:
a: 72.91Å b: 74.291Å c: 80.104Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.175 0.172 0.229
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

9 review citations

Twenty years on: the impact of fragments on drug discovery.
Erlanson et al. (2016)
8 more

1 mention without citation

AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-Clusters.
Katigbak et al. (2020)