Cofactor-free ActVA-Orf6 monooxygenase catalysis via proton-coupled electron transfer: a QM/MM study

A new route that proceeds through the processes of PCET and the open-shell singlet transition state was divulged in a QM/MM study of the fundamental mechanism of a metal-free and cofactor-free ActVA-Orf6 monooxygenase catalyzed oxygenation reaction.