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Together, BioG2G_ESR provides a unified and extensible framework for data-driven biocatalytic design, with graph-based retrosynthesis as the central component and enzyme recommendation as a complementary capability.
α-Ketoglutarate (α-KG)-dependent nonheme iron enzymes catalyze a diverse array of oxidative transformations essential for natural product biosynthesis. However, the mechanism by which α-KG/Fe-dependent halogenases achieve selective halogenation while circumventing the thermodynamically favored hydroxylation pathway rem...
It is demonstrated that the cytochrome P450 monooxygenase CyaI catalyzes an oxidation reaction through a zwitterionic intermediate and facilitates a subsequent unusual C→N acetyl migration, which triggers a spontaneous intramolecular cyclization to forge the imidazolidin-4-one ring during 1 biosynthesis.
This work presents an integrated framework that combines molecular dynamics-derived descriptors with the zero-shot prediction model GEMS to identify beneficial distal mutations, offering an efficient and generalizable strategy for enzyme engineering.
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