Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

Structure

x-ray diffraction · resolution 1.9 · 1 distinct chain · 35% helix, 22% strand (DSSP).

Ligands and binding sites

• YDK · 2-(carbamoylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• GOL · Glycerol · additive · 5 copies · 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

• 2YDK · Discovery of checkpoint kinase inhibitor AZD7762 by structure based design and… · 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 2YDK · PDBe 2YDK · UniProt O14757