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MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450(BM3) alter the active site’s complexity and the chemoselectivity of oxidation without changing the active species

It is a long-standing mechanistic consensus that the mutation of the proton-shuttle mediator Threonine (T) in Cytochrome P450 enzymes severs the water channel and thereby quenches the formation of the active species: the high-valent iron(iv)-oxo porphyrin π-cation radical species, compound I (Cpd I)...

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Detalles Bibliográficos
Publicado en:Chem Sci
Main Authors: Dubey, Kshatresh Dutta, Wang, Binju, Vajpai, Manu, Shaik, Sason
Formato: Artigo
Idioma:Inglês
Publicado: Royal Society of Chemistry 2017
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5851339/
https://ncbi.nlm.nih.gov/pubmed/29568477
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc01932g
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