Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).

Ligands and binding sites

• BYL · (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino) quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol · ligand · 2 copies · chains A, 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 · 210 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 7SUJ · Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 · 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 0.99
• 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 0.99
• 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 0.98
• 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 0.98

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 7SUJ · PDBe 7SUJ · UniProt O14757