Carbon dioxide: a waste product in the catalytic cycle of alpha-ketoglutarate dependent halogenases prevents the formation of hydroxylated by-products.

We present the first density functional theory study on alpha-ketoglutarate dependent halogenases and focus on the mechanism starting from the iron(IV)-oxo species. The studies show that the high-valent iron(IV)-oxo species reacts with substrates via an initial and rate determining hydrogen abstraction that is characterized by a large kinetic isotope effect… CONTINUE READING