Effect of a U:G mispair on the water around DNA
Mardt A, Gorriz RF, Ferraro F, Ulrich P, Zahran M, Imhof P (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 283
Article Number: 106779
DOI: 10.1016/j.bpc.2022.106779
Abstract
DNA repair proteins are able to discriminate DNA lesions among an abundance of intact DNA with high selectivity. To investigate detectable characteristics of one specific lesion, we compare statistical results from molecular dynamics simulations of two different DNA in water, one with an intact C:G pair and one that contains a U:G mispair, and perform a comparative analysis of the water dynamics around the two. Our data show that in addition to the local DNA conformation, also the surrounding water shell exhibits significant differences that may help mispair discrimination. The chemical groups which account for a U:G mispair to exhibit a wobble conformation instead of the ‘proper’ Watson-Crick pairing of a C:G pair, that is an oxygen atom (in uracil) instead of an amino group (in cytosine), also order the water molecules around the bases such that they act predominantly as hydrogen-bond donor or acceptor to the uracil or cytosine base, respectively. These changes in water conformation stretch into the second solvation shell, which may be exploited by repair enzymes to achieve lesion detection with high efficiency.
Authors with CRIS profile
Federica Ferraro
Lehrstuhl für Theoretische Chemie
Petra Imhof
Professur für Computational Chemistry
Involved external institutions
Germany (DE)
United States (USA) (US)How to cite
APA:
Mardt, A., Gorriz, R.F., Ferraro, F., Ulrich, P., Zahran, M., & Imhof, P. (2022). Effect of a U:G mispair on the water around DNA. Biophysical Chemistry, 283. https://doi.org/10.1016/j.bpc.2022.106779
MLA:
Mardt, Andreas, et al. "Effect of a U:G mispair on the water around DNA." Biophysical Chemistry 283 (2022).
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