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• W2040176110 endingPage "824" @default.
• W2040176110 startingPage "810" @default.
• W2040176110 abstract "Ordered water molecules are observed by crystallography and nuclear magnetic resonance to mediate protein-ligand interactions. Here, we examine the energetics of hydrating cavities formed at protein-ligand interfaces using molecular dynamics simulations. The free energies of hydrating two cavities in the active site of two liganded complexes of cytochrome P450cam were calculated by multiconfigurational thermodynamic integration. The complex of cytochrome P450cam with 2-phenyl-imidazole contains a crystallographically well defined water molecule mediating hydrogen bonds between the protein and the inhibitor. We calculate that this water molecule is stabilized by a binding free energy of -11.6 +/- kJ/mol. The complex of cytochrome P450cam with its natural substrate, camphor, contains a cavity that is empty in the crystal structure although a water molecule in it could make a hydrogen bond to camphor. Here, solvation of this cavity is calculated to be unfavorable by +15.8 +/- 5.0 kJ/mol. The molecular dynamics simulations can thus distinguish a hydrated interfacial cavity from an empty one. They also provide support for the notion that protein-ligand complexes can accommodate empty interfacial cavities and that such cavities are likely to be unhydrated unless more than one hydrogen bond can be made to a water molecule in the cavity." @default.
• W2040176110 created "2016-06-24" @default.
• W2040176110 creator A5005498993 @default.
• W2040176110 creator A5082550931 @default.
• W2040176110 date "1995-09-01" @default.
• W2040176110 modified "2023-10-16" @default.
• W2040176110 title "Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study" @default.
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• W2040176110 doi "https://doi.org/10.1016/s0006-3495(95)79955-6" @default.
• W2040176110 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1236311" @default.
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