Article
Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.
The journal of physical chemistry. B - 7 Dec 2006
Tejero Ismael, Garcia-Viloca Mireia, Gonzalez-Lafont Angels, Lluch José M, York Darrin M
Abstract excerpt
A fully microscopical simulation of the rate-limiting hydrogen abstraction catalyzed by soybean lipoxygenase-1 (SLO-1) has been carried out. This enzyme exhibits the largest, and weakly temperature dependent, experimental H/D kinetic isotope effect (KIE) reported for a biological system. The theoretical model used here includes the complete enzyme with a solvation shell of water molecules, the Fe(III)-OH-...
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