Novel IMIDAZO[1,2-A]PYRIDINE derivatives with potent AUTOTAXIN/ENPP2 inhibitor activity

Structure

x-ray diffraction · 1 distinct chain · 28% helix, 19% strand (DSSP).

Ligands and binding sites

• 7NB · 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile · ligand · chains A
• MAN · alpha-D-mannopyranose · sugar · 4 copies · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
• BMA · beta-D-mannopyranose · sugar
• ZN · Zinc ion · metal · 2 copies · chains A
• CA · Calcium ion · metal · chains A
• MG · Magnesium ion · metal · chains A
• CL · Chloride ion · ion · 3 copies · chains A
• PO4 · Phosphate ion · ion · 2 copies · chains A
• IOD · Iodide ion · ion · chains A
• SCN · Thiocyanate ion · ion · chains A

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

Pockets

11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 14 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

• 5MHP · Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity · the same entry in another collection · chain A against A, TM-score 1.00
• Q13822 · AlphaFold monomer V2.0 prediction for ectonucleotide PYROPHOSPHATASE/PHOSPHODIESTERASE… · 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 Q13822
• Elsewhere: RCSB PDB 5MHP · PDBe 5MHP · UniProt Q13822