【摘 要】
：
Glutathione transferases(GSTs) play an important role in the detoxification of xenobiotic/endobiotic toxic compounds.The a-,π-,and μ-classes of cytosolic GSTs
【机 构】
：
State Key Laboratory of Theoretical and Coraputational Chemistry
【基金项目】
：
Supported by the National Natural Science Foundation of China;the Specialized Research Fund for the Doctoral Program of Higher Education of China;the Specialized Fund for the Basic Research of Jilin U
论文部分内容阅读
Glutathione transferases(GSTs) play an important role in the detoxification of xenobiotic/endobiotic toxic compounds.The a-,π-,and μ-classes of cytosolic GSTs have been studied extensively,while Gtt2 from Saccharomyces cerevisiae,a novel atypical GST,is still poorly understood.In the present study,we investigated the glutathione(GSH) activation mechanism of Gtt2 using the density functional theory(DFT) with the hybrid functional B3LYP.The computational results show that a water molecule could assist a proton transfer between the GSH thiol and the N atom of His133.The energy barrier of proton transfer is 46.0 kJ/mol.The GSH activation mechanism and the characteristics of active site are different from those of classic cytosolic GSTs.
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