Discovery of checkpoint kinase inhibitor AZD7762 by structure based design and optimization of thiophene carboxamide ureas

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).

Ligands and binding sites

• YDI · 5-[4-(2-dimethylaminoethyloxy)phenyl]-2-ureido-thiophene-3-carboxamide · ligand · chains A
• SO4 · Sulfate ion · ion · 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

• 2YDI · 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
• 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 0.95
• 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 0.94
• 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 0.93
• 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 0.91

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 2YDI · PDBe 2YDI · UniProt O14757