Cytochrome P450 dimerases generate the remarkable structural diversity of dimeric diketopiperazine (DKP) natural products through highly selective intermolecular radical-mediated reactions. Although radical addition mechanisms have been established for most bacterial DKP dimerization modes, the molecular basis underl...
Ye-Qing Du, Tai-Ping Zhou, Wen-Ya Tian et al.· Journal of the American Chem...· 0 citations
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.
Li-Na Dong, Lin Yao, Yu-Chen Yang et al.· Chemical Science· 0 citations
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...
Wen-Li Yuan, Jia-Yong Huang, Jia Liu et al.· Angewandte Chemie· 0 citations
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.
Yi-Qiu Wang, Ding Luo, Shuming Cheng et al.· Journal of Chemical Theory a...· 0 citations
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