Gallivan, Justin P. and Dougherty, Dennis A. (1999) Cation-π interactions in structural biology. Proceedings of the National Academy of Sciences of the United States of America, 96 (17). pp. 9459-9464. ISSN 0027-8424. PMCID PMC22230. doi:10.1073/pnas.96.17.9459. https://resolver.caltech.edu/CaltechAUTHORS:GALpnas99
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Abstract
Cation-pi interactions in protein structures are identified and evaluated by using an energy-based criterion for selecting significant sidechain pairs. Cation-pi interactions are found to be common among structures in the Protein Data Bank, and it is clearly demonstrated that, when a cationic sidechain (Lys or Arg) is near an aromatic sidechain (Phe, Tyr, or Trp), the geometry is biased toward one that would experience a favorable cation-pi interaction. The sidechain of Arg is more likely than that of Lys to be in a cation-pi interaction. Among the aromatics, a strong bias toward Trp is clear, such that over one-fourth of all tryptophans in the data bank experience an energetically significant cation-pi interaction.
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| Additional Information: | © 1999 by the National Academy of Sciences. Communicated by Robert Grubbs, California Institute of Technology, Pasadena, CA, June 16, 1999 (received for review April 13, 1999). We thank Dr. Scott Silverman for fruitful discussions. J.P.G. thanks the Eastman Kodak Corporation for generous fellowship support. This work was supported by the National Institutes of Health (Grant NS34407). The CAPTURE program can be obtained from the authors by e-mail request. The publication costs of this article were defrayed in part by page charge payment. This article must therefore be hereby marked "advertisement" in accordance with 18 U.S.C. §1734 solely to indicate this fact. | |||||||||
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| Subject Keywords: | protein structure, electrostatics, amino-aromatic interactions, hydrogen-bond acceptors, protein structures, force-field, side-chains, binding, benzene, recognition, complexes, arginine | |||||||||
| Issue or Number: | 17 | |||||||||
| PubMed Central ID: | PMC22230 | |||||||||
| DOI: | 10.1073/pnas.96.17.9459 | |||||||||
| Record Number: | CaltechAUTHORS:GALpnas99 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:GALpnas99 | |||||||||
| Official Citation: | Cation-π interactions in structural biology Justin P. Gallivan, Dennis A. Dougherty Proceedings of the National Academy of Sciences Aug 1999, 96 (17) 9459-9464; DOI: 10.1073/pnas.96.17.9459 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 920 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Tony Diaz | |||||||||
| Deposited On: | 08 Nov 2005 | |||||||||
| Last Modified: | 08 Nov 2021 19:06 |
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