Title: Computational studies of DNA base repair mechanisms by nonheme iron dioxygenases: selective epoxidation and hydroxylation pathways

Authors (5): R. Latifi, J. L. Minnick, M. G. Quesne, S. P. de Visser, L. Tahsini

Themes: New Catalysts (2020)

DOI: 10.1039/d0dt00007h

Citations: 15

Pub type: article-journal

Publisher: Royal Society of Chemistry (RSC)

Issue: 14

License: {"URL"=>"http://rsc.li/journals-terms-of-use", "start"=>{"date-parts"=>[[2021, 2, 25]], "date-time"=>"2021-02-25T00:00:00Z", "timestamp"=>1614211200000}, "delay-in-days"=>421, "content-version"=>"am"}

Publication date(s): 2020/04/07 (print) 2020 (online)

Pages: 4266-4276

Volume: 49 Issue: 14

Journal: Dalton Transactions

Link: {"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2020/DT/D0DT00007H", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}

URL: http://dx.doi.org/10.1039/d0dt00007h

A detailed QM/MM and DFT study into the structure and reactivity of AlkB repair enzymes with alkylated DNA bases is reported. In particular, we investigate the aliphatic hydroxylation and CC epoxidation mechanisms of the enzymes by a high-valent iron(iv)–oxo intermediate.

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d0dt00007h1.pdf Supl. data for Computational studies of DNA base repair mechanisms by no... 2020


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