Application of off-rate screening in the identification of novel pan- isoform inhibitors of pyruvate dehydrogenase kinase

Structure

x-ray diffraction · 1 distinct chain · 55% helix, 15% strand (DSSP).

Ligands and binding sites

• 7FE · ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2, 4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl) phenyl]methyl]benzamide · ligand · chains A
• TF3 · N-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl) oxy]phenyl} acetamide · ligand · chains A
• CL · Chloride ion · ion · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Compared structures

• 5M4P · Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors… · the same entry in another collection · chain A against A, TM-score 1.00
• Q15119 · AlphaFold monomer V2.0 prediction for [pyruvate dehydrogenase (acetyl-transferring)]… · a predicted model of the same protein · chain A against A, TM-score 0.97

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q15119
• Elsewhere: RCSB PDB 5M4P · PDBe 5M4P · UniProt Q15119