Insight into the oxygen activation and reaction mechanism of Ni-dependent quercetinase

【作者】 李红； 刘永军；

【机构】 山东大学理论化学研究所；

【摘要】 <正>Quercetin 2,4-dioxygenase (QueD) from Streptomyces catalyzes the oxidative ring-cleaving reaction of quercetin using nickel ion as the active site cofactor,instead of the well-known iron ion in metalloenzymes. In this work, the catalytic mechanism of QueD was explored by using QM/MM method. Our calculations reveal two binding modes of dioxygen on the nickel center, which can transfer each更多还原