Discovery of a novel class of triazolones as checkpoint kinase inhibitors - hit to lead exploration

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 23% strand (DSSP).

Ligands and binding sites

• X8I · 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 2X8I · Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead… · the same entry in another collection · chain A against A, TM-score 1.00
• O14757 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase CHK1 (O14757) · a predicted model of the same protein · chain A against A, TM-score 0.98
• 2C3K · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 0.96
• 2C3L · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 0.96
• 2C3J · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 0.96

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 O14757
• Elsewhere: RCSB PDB 2X8I · PDBe 2X8I · UniProt O14757