Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (comt): structure with CMPD18 (1- (biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one)

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 19% strand (DSSP).

Ligands and binding sites

• 43G · 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one · ligand · chains A
• SAM · S-adenosylmethionine · ligand · chains A
• MG · Magnesium ion · metal · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · 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.

Compared structures

• 4XUC · Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of… · the same entry in another collection · chain A against A, TM-score 1.00
• P21964 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P21964) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P21964
• Elsewhere: RCSB PDB 4XUC · PDBe 4XUC · UniProt P21964