Structure of H-CHK1 complexed with A771129

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 22% strand (DSSP).

Ligands and binding sites

• 77A · 1-(5-chloro-2-methoxyphenyl)-3-{6-[2-(dimethylamino)-1-methylethoxy]pyrazin-2-yl}urea · ligand · chains A

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

Pockets

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

Compared structures

• 2E9P · Structure of h-CHK1 complexed with A771129 · 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 0.96
• 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 0.95
• 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 0.95
• 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 0.93

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 2E9P · PDBe 2E9P · UniProt O14757