Theoretical Study on GSH Activation Mechanism of a New Type of Glutathione Transferase Gtt2

Chemical Research in Chinese Universities ›› 2012, Vol. 28 ›› Issue (3): 500-502.

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Theoretical Study on GSH Activation Mechanism of a New Type of Glutathione Transferase Gtt2

LI Xue, WU Yun-jian, LI Zhuo, CHU Wen-ting, ZHANG Hong-xing, ZHENG Qing-chuan

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2011-09-14 Revised:2012-01-16 Online:2012-05-25 Published:2012-05-03
Contact: ZHENG Qing-chuan E-mail:zhengqc@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.20903045), the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20070183046) and the Specialized Fund for the Basic Research of Jilin University, China(No.200810018).

Abstract

Abstract: Glutathione transferases(GSTs) play an important role in the detoxification of xenobiotic/endobiotic toxic compounds. The α-, 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.

Key words: Quantum chemistry, Enzyme catalysis, Reaction mechanism, Glutathione transferase, Glutathione(GSH) activation

LI Xue, WU Yun-jian, LI Zhuo, CHU Wen-ting, ZHANG Hong-xing, ZHENG Qing-chuan. Theoretical Study on GSH Activation Mechanism of a New Type of Glutathione Transferase Gtt2[J]. Chemical Research in Chinese Universities, 2012, 28(3): 500-502.

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Theoretical Study on GSH Activation Mechanism of a New Type of Glutathione Transferase Gtt2

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