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Mapping hole hopping escape routes in proteins.

Publication ,  Journal Article
Teo, RD; Wang, R; Smithwick, ER; Migliore, A; Therien, MJ; Beratan, DN
Published in: Proceedings of the National Academy of Sciences of the United States of America
August 2019

A recently proposed oxidative damage protection mechanism in proteins relies on hole hopping escape routes formed by redox-active amino acids. We present a computational tool to identify the dominant charge hopping pathways through these residues based on the mean residence times of the transferring charge along these hopping pathways. The residence times are estimated by combining a kinetic model with well-known rate expressions for the charge-transfer steps in the pathways. We identify the most rapid hole hopping escape routes in cytochrome P450 monooxygenase, cytochrome c peroxidase, and benzylsuccinate synthase (BSS). This theoretical analysis supports the existence of hole hopping chains as a mechanism capable of providing hole escape from protein catalytic sites on biologically relevant timescales. Furthermore, we find that pathways involving the [4Fe4S] cluster as the terminal hole acceptor in BSS are accessible on the millisecond timescale, suggesting a potential protective role of redox-active cofactors for preventing protein oxidative damage.

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Published In

Proceedings of the National Academy of Sciences of the United States of America

DOI

EISSN

1091-6490

ISSN

0027-8424

Publication Date

August 2019

Volume

116

Issue

32

Start / End Page

15811 / 15816

Related Subject Headings

  • Time Factors
  • Proteins
  • Oxidation-Reduction
  • Catalytic Domain
  • Catalysis
 

Citation

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Teo, R. D., Wang, R., Smithwick, E. R., Migliore, A., Therien, M. J., & Beratan, D. N. (2019). Mapping hole hopping escape routes in proteins. Proceedings of the National Academy of Sciences of the United States of America, 116(32), 15811–15816. https://doi.org/10.1073/pnas.1906394116
Teo, Ruijie D., Ruobing Wang, Elizabeth R. Smithwick, Agostino Migliore, Michael J. Therien, and David N. Beratan. “Mapping hole hopping escape routes in proteins.Proceedings of the National Academy of Sciences of the United States of America 116, no. 32 (August 2019): 15811–16. https://doi.org/10.1073/pnas.1906394116.
Teo RD, Wang R, Smithwick ER, Migliore A, Therien MJ, Beratan DN. Mapping hole hopping escape routes in proteins. Proceedings of the National Academy of Sciences of the United States of America. 2019 Aug;116(32):15811–6.
Teo, Ruijie D., et al. “Mapping hole hopping escape routes in proteins.Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 32, Aug. 2019, pp. 15811–16. Epmc, doi:10.1073/pnas.1906394116.
Teo RD, Wang R, Smithwick ER, Migliore A, Therien MJ, Beratan DN. Mapping hole hopping escape routes in proteins. Proceedings of the National Academy of Sciences of the United States of America. 2019 Aug;116(32):15811–15816.
Journal cover image

Published In

Proceedings of the National Academy of Sciences of the United States of America

DOI

EISSN

1091-6490

ISSN

0027-8424

Publication Date

August 2019

Volume

116

Issue

32

Start / End Page

15811 / 15816

Related Subject Headings

  • Time Factors
  • Proteins
  • Oxidation-Reduction
  • Catalytic Domain
  • Catalysis