Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).

Ligands and binding sites

• 5YZ · 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide · ligand · chains A
• CL · Chloride ion · ion · 3 copies · 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.

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 7FIC · Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo · the same entry in another collection · chain A against A, TM-score 1.00
• O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 O14965
• Elsewhere: RCSB PDB 7FIC · PDBe 7FIC · UniProt O14965