Crystal structure of CLK3 in complex with macrocycle ODS2003136

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).

Ligands and binding sites

• Q8T · 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11, 15,19,21,23-hexazatetracyclo[15.6.1.13,7.020, 24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one · ligand · 2 copies · chains A, B
• IOD · Iodide ion · ion · 14 copies · chains A, B
• CL · Chloride ion · ion · 4 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 10 copies · chains A, B

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

Pockets

8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 998 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

• 6Z52 · Crystal structure of CLK3 in complex with macrocycle ODS2003136 · the same entry in another collection · chain A against A, TM-score 1.00
• P49761 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase CLK3 (P49761) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P49761
• Elsewhere: RCSB PDB 6Z52 · PDBe 6Z52 · UniProt P49761