In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape; Tobias Linder; Peter Wolschann; Anton Beyer; Anna Stary-Weinzinger

doi:10.1371/journal.pone.0028778

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Open Access

Peer-reviewed

Research Article

In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape,

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria
⨯
Tobias Linder,

Affiliation Department of Pharmacology and Toxicology, University of Vienna, Vienna, Austria
⨯
Peter Wolschann,

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria
⨯
Anton Beyer,

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria
⨯
Anna Stary-Weinzinger

* E-mail: anna777@gmx.at

Affiliation Department of Pharmacology and Toxicology, University of Vienna, Vienna, Austria
⨯

In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape,
Tobias Linder,
Peter Wolschann,
Anton Beyer,
Anna Stary-Weinzinger

Published: December 15, 2011
https://doi.org/10.1371/journal.pone.0028778

About the Authors

Kirsten Knape

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria

Tobias Linder

Affiliation Department of Pharmacology and Toxicology, University of Vienna, Vienna, Austria

Peter Wolschann

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria

Anton Beyer

Affiliation Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria

Anna Stary-Weinzinger

* E-mail: anna777@gmx.at

Affiliation Department of Pharmacology and Toxicology, University of Vienna, Vienna, Austria

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: KK TL AS-W. Performed the experiments: KK TL AS-W. Analyzed the data: KK TL AS-W. Contributed reagents/materials/analysis tools: PW AB AS-W. Wrote the paper: KK TL PW AB AS-W.

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Drug interactions
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Molecular dynamics
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Dihedral angles
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Lipids
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Alanine
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Binding analysis
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Potassium channels
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Hydrogen bonding
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