Structure of H-CHK1 complexed with A859017

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 20% strand (DSSP).

Ligands and binding sites

• 85A · 18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1H,10H-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile · ligand · 2 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 907 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 2E9V · Structure of h-CHK1 complexed with A859017 · the same entry in another collection · chain B against B, 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 B against A, TM-score 0.96
• 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 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 B 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 2E9V · PDBe 2E9V · UniProt O14757