Selected as a 2020 Hot PCCP Article by the Royal Society of Chemistry.
The site-selective C–H oxidation of terpenoids by P450 attracts great attention because of their wide
range of biological activities. However, the binding and catalytic mechanism of P450 for the hydroxylation of complex terpenoid substrates remains elusive, which has limited the rational engineering of P450
as a biocatalyst for terpenoid biosynthesis. Here, we studied the origin of the selectivity and reactivity of
P450BM3 in the hydroxylation of terpenoids by combining molecular dynamics simulations and QM/MM
calculations, using artemisinin as a model compound.
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