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

Structure

x-ray diffraction · 1 distinct chain · 57% helix, 15% strand (DSSP).

Ligands and binding sites

• 7FV · [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone · ligand · chains A
• TF3 · N-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl) oxy]phenyl} acetamide · ligand · chains A
• CL · Chloride ion · ion · 4 copies · chains A

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

Pockets

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

Compared structures

• 5M4N · 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 5M4N · PDBe 5M4N · UniProt Q15119