PDBe 4v26

X-ray diffraction
2.49Å resolution

VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells

Released:

Function and Biology Details

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Chain: A
Molecule details ›
Chain: A
Length: 407 amino acids
Theoretical weight: 46.23 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q15119 (Residues: 1-407; Coverage: 100%)
  • Best match: Q15119-2 (Residues: 1-343)
Gene names: PDHK2, PDK2
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P64
Unit cell:
a: 108.838Å b: 108.838Å c: 84.401Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.183 0.18 0.237
Expression system: Escherichia coli BL21(DE3)