Allosteric Regulation of the Soluble Epoxide Hydrolase by Nitro Fatty Acids: a Combined Experimental and Computational Approach

Qiongju Qiu,Giancarlo Abis, Florence Mattingly-Peck,Steven Lynham,Franca Fraternali,Maria R Conte

Journal of Molecular Biology(2022)

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摘要
•hsEH is a therapeutic target, but no approved drug is available.•hsEH CTD is allosterically regulated by electrophilic fatty acids.•New covalent modification sites were identified as latent allosteric sites.•Distinct electrophilic fatty acids differentially modulate allosteric propagation.•Allosteric inhibition strategies could circumvent limitations of orthosteric drugs.
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关键词
allostery,covalent inhibitors,epoxy fatty acids,docking,statistical mechanical models
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