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Adenine Fine-Tunes DNA Photolyase's Repair Mechanism.

Publication ,  Journal Article
Rousseau, BJG; Migliore, A; Stanley, RJ; Beratan, DN
Published in: The journal of physical chemistry. B
April 2023

The comparative study of DNA repair by mesophilic and extremophilic photolyases helps us understand the evolution of these enzymes and their role in preserving life on our changing planet. The mechanism of repair of cyclobutane pyrimidine dimer lesions in DNA by electron transfer from the flavin adenine dinucleotide cofactor is the subject of intense interest. The role of adenine in mediating this process remains unresolved. Using microsecond molecular dynamics simulations, we find that adenine mediates the electron transfer in both mesophile and extremophile DNA photolyases through a similar mechanism. In fact, in all photolyases studied, the molecular conformations with the largest electronic couplings between the enzyme cofactor and DNA show the presence of adenine in 10-20% of the strongest-coupling tunneling pathways between the atoms of the electron donor and acceptor. Our theoretical analysis finds that adenine serves the critical role of fine-tuning rather than maximizing the donor-acceptor coupling within the range appropriate for the repair function.

Duke Scholars

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2023

Volume

127

Issue

13

Start / End Page

2941 / 2954

Related Subject Headings

  • Pyrimidine Dimers
  • Molecular Dynamics Simulation
  • Flavin-Adenine Dinucleotide
  • Deoxyribodipyrimidine Photo-Lyase
  • DNA Repair
  • DNA
  • Adenine
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
 

Citation

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Rousseau, B. J. G., Migliore, A., Stanley, R. J., & Beratan, D. N. (2023). Adenine Fine-Tunes DNA Photolyase's Repair Mechanism. The Journal of Physical Chemistry. B, 127(13), 2941–2954. https://doi.org/10.1021/acs.jpcb.3c00566
Rousseau, Benjamin J. G., Agostino Migliore, Robert J. Stanley, and David N. Beratan. “Adenine Fine-Tunes DNA Photolyase's Repair Mechanism.The Journal of Physical Chemistry. B 127, no. 13 (April 2023): 2941–54. https://doi.org/10.1021/acs.jpcb.3c00566.
Rousseau BJG, Migliore A, Stanley RJ, Beratan DN. Adenine Fine-Tunes DNA Photolyase's Repair Mechanism. The journal of physical chemistry B. 2023 Apr;127(13):2941–54.
Rousseau, Benjamin J. G., et al. “Adenine Fine-Tunes DNA Photolyase's Repair Mechanism.The Journal of Physical Chemistry. B, vol. 127, no. 13, Apr. 2023, pp. 2941–54. Epmc, doi:10.1021/acs.jpcb.3c00566.
Rousseau BJG, Migliore A, Stanley RJ, Beratan DN. Adenine Fine-Tunes DNA Photolyase's Repair Mechanism. The journal of physical chemistry B. 2023 Apr;127(13):2941–2954.
Journal cover image

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2023

Volume

127

Issue

13

Start / End Page

2941 / 2954

Related Subject Headings

  • Pyrimidine Dimers
  • Molecular Dynamics Simulation
  • Flavin-Adenine Dinucleotide
  • Deoxyribodipyrimidine Photo-Lyase
  • DNA Repair
  • DNA
  • Adenine
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences