Crystal structure of CHK1 kinase domain in complex with atpys

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).

Ligands and binding sites

• AGS · Phosphothiophosphoric acid-adenylate ester · ligand · chains A
• MG · Magnesium ion · metal · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 9 copies · chains A, B
• CIT · Citric acid · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 488 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 7AKM · Crystal structure of CHK1 kinase domain in complex with ATPyS · 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 0.97
• 2C3K · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain B 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 0.94
• 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 0.94

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 7AKM · PDBe 7AKM · UniProt O14757