Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6)

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).

Ligands and binding sites

• 9E1 · 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide · ligand · 4 copies · chains A, B, C, D
• DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B

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

Pockets

14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• C–D · 1020 Ų buried · 18 hydrogen bonds · protein-protein
• A–B · 1016 Ų buried · 16 hydrogen bonds · protein-protein
• A–C · 95 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 5VIL · Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6) · the same entry in another collection · chain A against A, TM-score 1.00
• Q99683 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 5… · 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 Q99683
• Elsewhere: RCSB PDB 5VIL · PDBe 5VIL · UniProt Q99683