Crystal structure of JNK1BETA-jip in complex with an azaquinolone inhbitor

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).

Ligands and binding sites

• 0NR · methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate · ligand · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 604 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 4E73 · Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor · the same entry in another collection · chain A against A, 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 0.97
• Q9UQF2 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain B against A, TM-score 0.47

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 4E73 · PDBe 4E73 · UniProt P45983 · UniProt Q9UQF2