2021
DOI: 10.1007/s00723-021-01411-5
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Distribution of H$$^\upbeta$$ Hyperfine Couplings in a Tyrosyl Radical Revealed by 263 GHz ENDOR Spectroscopy

Abstract: Abstract$$^1$$ 1 H ENDOR spectra of tyrosyl radicals (Y$$^\bullet$$ ∙ ) have been the subject of numerous EPR spectroscopic studies due to their importance in biology. Nevertheless, assignment of all internal $$^1$$ 1 H hyperfine couplings has been challenging… Show more

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Cited by 4 publications
(4 citation statements)
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“…57 A sensitive hyperne coupling constant can also help in identifying conned conformational distributions, as shown for biological tyrosyl and tryptophan radicals. 62,63 To incorporate all relevant effects, the analysis should be repeated including the explicit molecular environment, e.g., including solvent molecules. We encourage the reader to use and modify the implemented procedure written for ORCA and MATLAB and note that, in principle, also other structure-dependent atomic constants such as quadrupole couplings, chemical shi tensors, etc.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…57 A sensitive hyperne coupling constant can also help in identifying conned conformational distributions, as shown for biological tyrosyl and tryptophan radicals. 62,63 To incorporate all relevant effects, the analysis should be repeated including the explicit molecular environment, e.g., including solvent molecules. We encourage the reader to use and modify the implemented procedure written for ORCA and MATLAB and note that, in principle, also other structure-dependent atomic constants such as quadrupole couplings, chemical shi tensors, etc.…”
Section: Discussionmentioning
confidence: 99%
“…57 A sensitive hyperfine coupling constant can also help in identifying confined conformational distributions, as shown for biological tyrosyl and tryptophan radicals. 62,63 To incorporate all relevant effects, the analysis should be repeated including the explicit molecular environment, e.g. , including solvent molecules.…”
Section: Discussionmentioning
confidence: 99%
“…[118] Its molecular structure and magnetic properties have since been investigated in great detail [119,120] and new information continues to be revealed with advances in EPR spectroscopy. [13,121,122] The thermodynamically uphill RT mechanism (> 200 mV) [69] and the conformational gating prevent the direct detection of other pathway radicals in the wild-type enzyme. This hurdle was overcome by the site-specific incorporation of unnatural amino acids, which alter the thermodynamic landscape of the radical transfer pathway.…”
Section: Investigation Of Radical Intermediatesmentioning
confidence: 99%
“…The deuteration of H 2 17 O is rather problematic and therefore deuteration of the radical itself might be the more reasonable approach. [177] Deuterated nitroxide radicals are available and tyrosyl residues Y 122 [121,122] and Y 356 [26] have been deuterated in the RNR enzyme, making them interesting candidates for future 17 O Mims ENDOR studies. Relationship between 17 O hyperfine coupling and coordination geometry Small DFT models of organic-radical water complexes have shown the strong dependence of 17 O hyperfine couplings on the coordination geometry around tyrosyl and nitroxide radicals.…”
Section: The T •mentioning
confidence: 99%