title: Characterization of the Intermediate in and Identification of the Repair Mechanism of (6-4) Photolesions by Photolyases.
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.
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205A, 69120, Heidelberg, Germany. shirin.faraji@uni-heidelberg.de.
authors.forename: Shirin
authors.initials: S
authors.lastname: Faraji
authors.affiliation: Department of Physics, Department of Chemistry and Biochemistry, and Programs of Biophysics, Chemical Physics and Biochemistry, The Ohio State University, Columbus, OH, 43210, USA.
authors.forename: Dongping
authors.initials: D
authors.lastname: Zhong
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205A, 69120, Heidelberg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw
mesh_terms: D000818:Animals; D004247:DNA / Q000737:chemistry / Q000378:metabolism; D004260:DNA Repair; D004255:Deoxyribodipyrimidine Photo-Lyase / Q000378:metabolism*; D006801:Humans; D011522:Protons; D011740:Pyrimidine Dimers / Q000737:chemistry / Q000378:metabolism*; D014466:Ultraviolet Rays
chemical_list: D011522:Protons; D011740:Pyrimidine Dimers; D004247:DNA; D004255:Deoxyribodipyrimidine Photo-Lyase
keywords: (6-4) DNA photolyases; (6-4) photoproducts; DNA repair; photolesions; proton transfer