Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200002776> ?p ?o ?g. }
- W4200002776 abstract "Aryloxyalkanoate dioxygenases are unique herbicide biodegrading nonheme iron enzymes found in plants and hence, from environmental and agricultural point of view they are important and valuable. However, they often are substrate specific and little is known on the details of the mechanism and the substrate scope. To this end, we created enzyme models and calculate the mechanism for 2,4-dichlorophenoxyacetic acid biodegradation and 2-methyl substituted analogues by density functional theory. The work shows that the substrate binding is tight and positions the aliphatic group close to the metal center to enable a chemoselective reaction mechanism to form the C2 -hydroxy products, whereas the aromatic hydroxylation barriers are well higher in energy. Subsequently, we investigated the metabolism of R- and S-methyl substituted inhibitors and show that these do not react as efficiently as 2,4-dichlorophenoxyacetic acid substrate due to stereochemical clashes in the active site and particularly for the R-isomer give high rebound barriers." @default.
- W4200002776 created "2021-12-31" @default.
- W4200002776 creator A5016167248 @default.
- W4200002776 creator A5073389845 @default.
- W4200002776 creator A5088487590 @default.
- W4200002776 date "2022-01-05" @default.
- W4200002776 modified "2023-10-14" @default.
- W4200002776 title "Biodegradation of Herbicides by a Plant Nonheme Iron Dioxygenase: Mechanism and Selectivity of Substrate Analogues" @default.
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