Binding dynamics of two water molecules constrained within the scytalone dehydratase binding pocket

被引：6

作者：

Jordan, DB

Basarab, GS

机构：

[1] DuPont Co Inc, Cent Res & Dev, Biochem Sci & Engn, Wilmington, DE 19880 USA

[2] DuPont Co Inc, Agr Prod, Stine Haskell Res Ctr, Newark, DE 19714 USA

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2000年 / 10卷 / 01期

关键词：

D O I：

10.1016/S0960-894X(99)00586-7

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Two water molecules reside between inhibitors and active site residues of scytalone dehydratase. A molecular dynamics study is consistent with one water molecule binding less tightly than the other. Inhibitor binding studies with site-directed mutants indicate that the hydrogen bonding network around the less mobile water molecule contributes much greater binding energy than that around the more mobile one. (C) 1999 Elsevier Science Ltd. All rights reserved.

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页码：23 / 26

页数：4

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