Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

Structure

x-ray diffraction · resolution 2.6 · 1 distinct chain · 38% helix, 19% strand (DSSP).

Ligands and binding sites

• 4T9 · N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine · ligand · chains A
• 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 4 copies · chains A
• 1PE · Pentaethylene glycol · additive · chains A

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.

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 4C4E · Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic… · the same entry in another collection · chain A against A, TM-score 1.00
• P33981 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase ttk (P33981) · 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 P33981
• Elsewhere: RCSB PDB 4C4E · PDBe 4C4E · UniProt P33981