Crystal structure of CHK1-10PT-mutant complex with compound 26

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 21% strand (DSSP).

Ligands and binding sites

• U0Q · 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile · ligand · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 175 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 7BJX · Crystal structure of CHK1-10pt-mutant complex with compound 26 · the same entry in another collection · chain B against B, TM-score 1.00
• 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
• 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 0.99
• 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
• 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

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 7BJX · PDBe 7BJX · UniProt O14757