Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor arc-3372

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 24% strand (DSSP).

Ligands and binding sites

• 66N · L-alaninamide · ligand · chains C
• 66M · (2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name) · ligand · chains A, C
• NA · Sodium ion · metal · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · 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.

Interfaces

1 interface between chains.

• A–C · 520 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 5HTC · Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3372 · 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 5HTC · PDBe 5HTC · UniProt Q8TF76