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Cation-π interactions in structural biology

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.

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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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URLURL TypeDescription CentralArticle
Dougherty, Dennis A.0000-0003-1464-2461
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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Eastman Kodak CompanyUNSPECIFIED
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
Record Number:CaltechAUTHORS:GALpnas99
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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
Deposited By: Tony Diaz
Deposited On:08 Nov 2005
Last Modified:08 Nov 2021 19:06

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