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- W2078172015 abstract "The Pi-class GST enzyme (GSTP1) has been extensively studied because of its potential role in disease research. However, a detailed understanding of human GSTP1*D requires an accurate structure, which has not been determined yet. We constructed a high-quality model structure of human GSTP1*D by molecular dynamics simulations and revealed the interactions between the proteins and five inhibitors including chlorambucil, ethacrynic acid, EA-glutathione conjugation and CBL-glutathione conjugation to explore the structure–function relationship. We identified several critical residues, including Phe8, Arg13, Val35, Ile104, Tyr108 and Val113. Our results revealed the specific selectivity of Phe8 and Tyr108 to the substrate. And we provied a new explanation for how does Ile104 influence the substrate binding and a hypothesis about the indirect interaction between Val113 and Tyr108. These results may illustrate the alteration of enzymatic activity in the variants of GSTP1. In addition, the influence of glutathione conjugate on ligands was observed. This work will be a good starting point for further determination of the biological role and structure-based inhibitor design of human Pi-class GST." @default.
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- W2078172015 date "2013-06-01" @default.
- W2078172015 modified "2023-10-18" @default.
- W2078172015 title "Computational modelling of novel inhibitors targeting the human GSTP1*D homology domain" @default.
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- W2078172015 doi "https://doi.org/10.1080/08927022.2012.755525" @default.
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