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Characterization of the Intermediate in and Identification of the Repair Mechanism of (6‐4) Photolesions by Photolyases |
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| Authors: | Dr Shirin Faraji Prof Dr Dongping Zhong Prof Dr Andreas Dreuw |
| Institution: | 1. Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Heidelberg, Germany;2. Department of Physics, Department of Chemistry and Biochemistry, and Programs of Biophysics, Chemical Physics and Biochemistry, The Ohio State University, Columbus, OH, USA |
| Abstract: | Quantum mechanics/molecular mechanics calculations are employed to assign previously recorded experimental spectroscopic signatures of the intermediates occurring during the photo‐induced repair of (6‐4) photolesions by photolyases to specific molecular structures. Based on this close comparison of experiment and theory it is demonstrated that the acting repair mechanism involves proton transfer from the protonated His365 to the N3′ nitrogen of the lesion, which proceeds simultaneously with intramolecular OH transfer along an oxetane‐like transition state. |
| Keywords: | (6-4) DNA photolyases (6-4) photoproducts DNA repair photolesions proton transfer |