Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).

Ligands and binding sites

• Q8W · 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20), 2(22),3,5,14(21),15,18-heptaene · ligand · chains A
• NA · Sodium ion · metal · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A
• MRD · (4R)-2-methylpentane-2,4-diol · additive · chains A
• DMS · Dimethyl sulfoxide · 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

• 6Z57 · Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078 · 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 1.00

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 6Z57 · PDBe 6Z57 · UniProt Q8TF76