H-CHK1 complexed with A431994

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 16% strand (DSSP).

Ligands and binding sites

• A53 · 5-{5-[(S)-2-amino-3-(1H-indol-3-yl)-propoxyl]-pyridin-3-yl}-3-[1-(1H-pyrrol-2-yl)-meth-(Z)-ylidene]-1,3-dihydro-indol-2-one · 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

• 2GHG · h-CHK1 complexed with A431994 · 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
• 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
• 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 0.96
• 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

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 2GHG · PDBe 2GHG · UniProt O14757