Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 24% strand (DSSP).

Ligands and binding sites

• PQ5 · 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12, 6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid · ligand · chains A
• NA · Sodium ion · metal · chains A
• PO4 · Phosphate ion · ion · chains A
• DMS · Dimethyl sulfoxide · 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

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

Compared structures

• 6Z5C · Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070 · 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 0.99

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 Q8TF76
• Elsewhere: RCSB PDB 6Z5C · PDBe 6Z5C · UniProt Q8TF76