X-Ray Crystallography of Catechol O-Methyltransferase: Perspectives for Target-Based Drug Development
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Unveiling the biopathway for the design of novel COMT inhibitors
2022, Drug Discovery TodayCitation Excerpt :In this context, the identification of potential novel COMT inhibitor by using quantitative structure–activity relationships studies (QSAR) modeling, ligand-based virtual screening, similarity searching, and pharmacophore generation has also been performed.59. Vidgren and coworkers use computational tools to study the molecular interactions of potential inhibitors with the COMT catalytic site.62 The acidity of both catechol hydroxyl groups and the lipophilicity of the inhibitors side chains were demonstrated to have an important role in the binding affinity of the molecules, later confirmed with the determination of the first COMT crystal structure.45
Functional and structural characterization of a cation-dependent O-methyltransferase from the cyanobacterium Synechocystis sp. strain PCC 6803
2008, Journal of Biological ChemistryCitation Excerpt :Interestingly, the dimeric structure of the OMT of L. interrogans (14), in which the N termini are domain-swapped, suggests that the N-terminal residues could switch from the active site of one monomer to the other, allowing for a wider variety of potential products as observed for PFOMT and SynOMT. The proposed monomeric cation-dependent mammalian COMTs lack any lysine residues in the N-terminal region (5). In contrast to hydroxycinnamic acids, flavonoids with para-methylated B-rings are observed throughout the plant kingdom (35), although methylation is sometimes performed by cation-independent enzymes with strict structural requirements.
Biochemical and Structural Analysis of Substrate Promiscuity in Plant Mg<sup>2+</sup>-Dependent O-Methyltransferases
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2020, Expert Opinion on Drug Discovery