Theoretical Studies on Interaction Modes Between Human GSTP1*B and Inhibitors

doi:10.7503/cjcu20120797

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (5): 1226.doi: 10.7503/cjcu20120797

• Physical Chemistry • Previous Articles Next Articles

Theoretical Studies on Interaction Modes Between Human GSTP1^*B and Inhibitors

XU Yu, CUI Ying-Lu, ZHENG Qing-Chuan, ZHANG Hong-Xing, SUN Chia-Chung

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

Received:2012-08-31 Online:2013-05-10 Published:2013-05-10
Contact: Zheng Qing-Chuan E-mail:zhengqc@jlu.edu.cn

Abstract

Abstract:

We constructed a high quality model of human GSTP1^*B(glutathione S-transferases, Pi class ^*B variant) and revealed the interactions between protein and three inhibitors including ethacrynic acid(EA) and its conjugate of glutathione [EAG(I) and EAG(O)] to explore the structure-function relationship via molecular dynamics(MD) simulations. Based on the results of interaction energy caculation and the analysis of MD simulation trojactory, several critical residues of stablizing the structure of G- and H-site, including Phe8, Arg13, Trp38 and Tyr108, were identified. Our results also show that the conjutation of GSTP1^*B protein may increase the binding ability of the inhibitor and the specific selectivity of Phe8 and Tyr108 to the substrate.

Key words: Glutathione S-transferas, Molecular dynamic simulation, Binding mode, Ethacrynic acid, Inhibitor

CLC Number:

O641

TrendMD:

XU Yu, CUI Ying-Lu, ZHENG Qing-Chuan, ZHANG Hong-Xing, SUN Chia-Chung. Theoretical Studies on Interaction Modes Between Human GSTP1^*B and Inhibitors[J]. Chem. J. Chinese Universities, 2013, 34(5): 1226.

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Theoretical Studies on Interaction Modes Between Human GSTP1^*B and Inhibitors

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