The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450_(cam) Catalysis:A QM/MM Study

摘要

Cytochrome P450 monooxygenases catalyze regio- and stereo-selective C-H bond hydroxylation in bioorganisms.The primary reactive species of P450 enzymes is deemed to be an elusive high-valence oxyferryl-porphyrin pi-cation species called Compound I (Cpd I).In the consensus rebound mechanism (see Scheme 1),an initial rate-determining hydrogen abstraction from the substrate yields an iron-hydroxo intermediate radical pair,HYD,via a transition structure,TS_H,which then recombines to give the ferric-alcohol complex PC.