Crystal structure of murine nf-kappab inducing kinase (nik) bound to inhibitor R7

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 17% strand (DSSP).

Ligands and binding sites

• K6Y · (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 5 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1290 Ų buried · 14 hydrogen bonds · protein-protein

Compared structures

• 6MYN · Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7 · the same entry in another collection · chain A against A, TM-score 1.00
• Q9WUL6 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 14… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q9WUL6
• Elsewhere: RCSB PDB 6MYN · PDBe 6MYN · UniProt Q9WUL6