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Article

Simulation-Guided Design of Cytochrome P450 for Chemo- and Regioselective Macrocyclic Oxidation.

Journal of chemical information and modeling - 23 Apr 2018

Petrović Dušan, Bokel Ansgar, Allan Matthew, Urlacher Vlada B, Strodel Birgit

Abstract excerpt

Engineering high chemo-, regio-, and stereoselectivity is a prerequisite for enzyme usage in organic synthesis. Cytochromes P450 can oxidize a broad range of substrates, including macrocycles, which are becoming popular scaffolds for therapeutic agents. However, a large conformational space explored by macrocycles not only reduces the selectivity of oxidation but also impairs computational enzyme design...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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PMID: 29522682
DOI: 10.1021/acs.jcim.8b00043

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