Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

被引：111

作者：

Biela, Adam ^{[1
]}

Nasief, Nader N. ^{[2
]}

Betz, Michael ^{[1
]}

Heine, Andreas ^{[1
]}

Hangauer, David ^{[2
]}

Klebe, Gerhard ^{[1
]}

机构：

[1] Univ Marburg, Dept Pharmaceut Chem, D-35032 Marburg, Germany

[2] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2013年 / 52卷 / 06期

关键词：

crystal structure analysis; enthalpy-entropy compensation; hydrophobic effect; protein-ligand interactions; water solvation; TRANSITION-STATE ANALOGS; ACTIVE-SITE; LEAD DISCOVERY; PROTEIN; INHIBITION; THERMODYNAMICS; RECOGNITION; PARAMETERS; RESOLUTION; COMPLEXES;

D O I：

10.1002/anie.201208561

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The hydrophobic effect is associated with the successive replacement of water molecules in the binding site of a protein by hydrophobic groups of the ligand. Although the hydrophobic effect is assumed to be entropy-driven, large changes in enthalpy and entropy are observed with the model system thermolysin. Structural changes in the binding features of the water molecules ultimately determine the thermodynamics of the hydrophobic effect. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：1822 / 1828

页数：7

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