Crystal structure of haspin in complex with disubstituted IMIDAZO[1,2- B]PYRIDAZINE inhibitor (compound 12)

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Ligands and binding sites

• S1Z · (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol · ligand · chains A
• NA · Sodium ion · metal · chains A
• GOL · Glycerol · additive · 2 copies · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A

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

Pockets

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

Compared structures

• 7AVQ · Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine… · the same entry in another collection · chain A against A, TM-score 1.00
• Q8TF76 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase haspin (Q8TF76) · a predicted model of the same protein · chain A 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 Q8TF76
• Elsewhere: RCSB PDB 7AVQ · PDBe 7AVQ · UniProt Q8TF76