Publication details

Anion-pi interactions in flavoproteins involve a substantial charge-transfer component

Authors

YURENKO Yevgen BAZZI Sophia MAREK Radek KOZELKA Jiří

Year of publication 2017
Type Article in Periodical
Magazine / Source Chemistry - A European Journal
MU Faculty or unit

Faculty of Science

Citation
Web DOI: 10.1002/chem.201605307
Doi http://dx.doi.org/10.1002/chem.201605307
Field Physical chemistry and theoretical chemistry
Keywords covalence; charge-transfer component; energy decomposition
Attached files
Description Anion-pi interactions have been shown to stabilize flavoproteins and to regulate the redox potential of the flavin cofactor. They are commonly attributed to electrostatic forces. Here we show that anion-flavin interactions have a substantial charge-transfer component. Our conclusion emanates from a multiapproach theoretical analysis and is backed by previously reported observations of absorption bands, originating from charge transfer between oxidized flavin and proximate cystein thiolate groups. This partial covalency of anion-flavin contacts renders classical simulations of flavoproteins questionable.
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