Conformations Consistent with Charge Migration Observed in DNA and RNA X-ray Structures |
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| Authors: | Marianne Rooman Emilie Cauët Jacques Liévin René Wintjens |
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| Institution: | 1. Unité de Boinformatique génomique et structurale , Université Libre de Bruxelles , CP165/61, 50 avenue Roosevelt, 1050 , Brussels , Belgium;2. Service de Chimie quantique et Photophysique, Université Libre de Bruxelles;3. Service de Chimie générale de l'Institut de Pharmacie, Université Libre de Bruxelles |
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| Abstract: | Abstract Electron holes are known to migrate along the DNA or RNA duplexes and to localize preferentially on successive guanines. The stationary point conformations of Gua pairs that can trap or let pass these holes have been characterized by quantum chemistry calculations. Here we show their recurrent occurrence in DNA and RNA X-ray structures, often in quadruplex conformations or in interaction with proteins, ligands or metal ions. These findings give support to the biological, possibly regulatory, roles of charge migration in cell functioning. |
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| Keywords: | Charge migration in RNA and DNA RNA and DNA conformations Protein/DNA and protein/RNA interactions Quantum chemistry calculations Structural bioinformatics analyses |
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