Selective aminopyridine-based C-jun N-terminal kinase inhibitors with cellular activity

Structure

x-ray diffraction · 4 distinct chains · 33% helix, 11% strand (DSSP).

Ligands and binding sites

• 877 · N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–B · 766 Ų buried · 4 hydrogen bonds · protein-protein
• A–F · 618 Ų buried · 8 hydrogen bonds · protein-protein
• B–G · 580 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 2GMX · Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity · the same entry in another collection · chain G against G, TM-score 1.00
• P45983 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 8 (P45983) · a predicted model of the same protein · chain A against A, TM-score 0.96
• Q9UQF2 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain G against A, TM-score 0.41

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 P45983
• Every structure of UniProt Q9UQF2
• Elsewhere: RCSB PDB 2GMX · PDBe 2GMX · UniProt P45983 · UniProt Q9UQF2