Crystal structure of human STE20-like kinase (diphosphorylated form) bound to 5- amino-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 19% strand (DSSP).

Ligands and binding sites

• DKI · 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide · ligand · chains A
• SCN · Thiocyanate ion · ion · chains A
• CL · Chloride ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 5 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

• 2JFL · Crystal structure of human STE20-like kinase (diphosphorylated form) bound to 5… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9H2G2 · AlphaFold monomer V2.0 prediction for STE20-like SERINE/THREONINE- protein kinase (Q9H2G2) · a predicted model of the same protein · chain A against A, TM-score 0.89

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 Q9H2G2
• Elsewhere: RCSB PDB 2JFL · PDBe 2JFL · UniProt Q9H2G2