Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 24% strand (DSSP).

Ligands and binding sites

• Q8K · 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21), 2(23),3,5,15(22),16,19-heptaen-7-one · ligand · chains A
• NA · Sodium ion · metal · 2 copies · chains A
• DMS · Dimethyl sulfoxide · additive · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
• SIN · Succinic acid · additive · 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, 2 with a druggability of 0.5 or more.

Compared structures

• 6Z5E · Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093 · 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 6Z5E · PDBe 6Z5E · UniProt Q8TF76