› 5j6a

X-ray diffraction
2.04Å resolution

Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46

Released:
DOI: 10.2210/pdb5j6a/pdb
PDB entry 5j6a coloured by chain, front view.
PDB entry 5j6a coloured by chain, side view.
PDB entry 5j6a coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
Tso SC, Lou M, Wu CY, Gui WJ, Chuang JL, Morlock LK, Williams NS, Wynn RM, Qi X, Chuang DT
J Med Chem 60 1142-1150 (2017)
PMID: 28085286

Function and Biology Details

Reaction catalysed: 
ATP + [pyruvate dehydrogenase (acetyl-transferring)] = ADP + [pyruvate dehydrogenase (acetyl-transferring)] phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172222 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Chain: A
Molecule details ›
Chain: A
Length: 400 amino acids
Theoretical weight: 45.23 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q15119 (Residues: 9-407; Coverage: 98%)
Gene names: PDHK2, PDK2
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand P46 1 x P46
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P64
Unit cell:
a: 109.389Å b: 109.389Å c: 84.42Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.198 0.196 0.229
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Role of the Pyruvate Dehydrogenase Complex in Metabolic Remodeling: Differential Pyruvate Dehydrogenase Complex Functions in Metabolism.
Park et al. (2018)
7 other articles

2 mentions without citation

Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
Tso et al. (2017)
1 more