Crystal structure of human WEE1 kinase domain in complex with rac-IV- 016, a MK1775 analougue

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

Ligands and binding sites

• 99J · 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3, 4-d]pyrimidin-3-one · ligand · chains A
• PO4 · Phosphate ion · ion · 2 copies · chains A
• CL · Chloride ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 3 copies · chains A

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

Pockets

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

Compared structures

• 5VD4 · CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775… · the same entry in another collection · chain A against A, TM-score 1.00
• P30291 · AlphaFold monomer V2.0 prediction for WEE1-like protein kinase (P30291) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P30291
• Elsewhere: RCSB PDB 5VD4 · PDBe 5VD4 · UniProt P30291