Communication

The Role of Water and Sodium Ions in the Activation of the μ-Opioid Receptor^†

Corresponding Author

Dr. Shuguang Yuan

[email protected]

Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)

Shuguang Yuan, Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)===

Slawomir Filipek, Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)===

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Prof. Horst Vogel,

Prof. Horst Vogel

Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)

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Prof. Slawomir Filipek,

Corresponding Author

Prof. Slawomir Filipek

[email protected]

Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)

Shuguang Yuan, Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)===

Slawomir Filipek, Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)===

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Dr. Shuguang Yuan,

Corresponding Author

Dr. Shuguang Yuan

[email protected]

Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)

Shuguang Yuan, Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)===

Slawomir Filipek, Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)===

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Prof. Horst Vogel,

Prof. Horst Vogel

Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)

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Prof. Slawomir Filipek,

Corresponding Author

Prof. Slawomir Filipek

[email protected]

Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)

Shuguang Yuan, Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)===

Slawomir Filipek, Laboratory of Biomodeling, Faculty of Chemistry, University of Warsaw, Warsaw (Poland)===

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First published: 31 July 2013

https://doi.org/10.1002/anie.201302244

Citations: 101

^†

We acknowledge financial support from the European Community’s Seventh Framework Program (FP7/2007–2013; grant 211800) and the National Center of Science, Poland (DEC-2011/03/B/NZ1/03204). S.Y. was supported in part by the Swiss Sciex program (grant 11.150). Calculations were done in part at the Interdisciplinary Centre for Mathematical and Computational Modelling in Warsaw (grant G07-13).

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Graphical Abstract

Dual effect of sodium ions: The activation of G-protein-coupled receptors depends on the presence of water molecules inside the receptor and also on allosteric interactions. The binding of sodium ions to the allosteric site of the μ opioid receptor was studied by microsecond molecular dynamics simulations and their seemingly contradictory roles in preventing ligand binding and facilitating receptor activation were explained.

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References

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Volume52, Issue38

September 16, 2013

Pages 10112-10115

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anie_201302244_sm_miscellaneous_information.pdf1.3 MB	miscellaneous_information
anie_201302244_sm_movie_m1.mpg8 MB	movie_m1

The Role of Water and Sodium Ions in the Activation of the μ-Opioid Receptor^†

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The Role of Water and Sodium Ions in the Activation of the μ-Opioid Receptor†

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The Role of Water and Sodium Ions in the Activation of the μ-Opioid Receptor^†