A conclusive mechanism of the photoinduced reaction cascade in blue light using flavin photoreceptors

Journal of the American Chemical Society
Keyarash SadeghianMartin Schütz

Abstract

On the basis of extensive first-principle calculations within the framework of quantum mechanics/molecular mechanics (QM/MM), a conclusive mechanism for the formation of the signaling state of blue light using flavin (BLUF) domain proteins is proposed which is compatible with the experimental data presently available. Time-dependent density functional, as well as advanced coupled cluster response theory was employed for the QM part in order to describe the relevant excited states. One of the key residues involved in the mechanism is the glutamine adjacent to the flavin chromophore. The reaction cascade, triggered by the initial photoexcitation of the flavin chromophore, involves isomerization of this residue but no rotation as assumed previously. The fact that only the environment, but not the flavin chromophore by itself, is chemically transformed along the individual steps of the mechanism is unique for biological photoreceptors. The final isomer of the glutamine tautomer, i.e., the imidic acid, is further stabilized by the interchange of a methionine residue in the binding pocket with a tryptophan residue. The flip of these two residues might be the trigger for the large conformational change of this protein which is consequ...Continue Reading

Citations

Oct 28, 2010·Journal of the American Chemical Society·Keyarash SadeghianMartin Schütz
May 7, 2010·Physical Chemistry Chemical Physics : PCCP·Ricardo A Mata
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·Keyarash SadeghianMartin Schütz
Jul 14, 2011·Physical Chemistry Chemical Physics : PCCP·Thomas MerzMartin Schütz
May 24, 2012·Physical Chemistry Chemical Physics : PCCP·Bastian KlaumünzerPeter Saalfrank
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Jan 5, 2011·Photochemistry and Photobiology·Stefan WeberRobert Bittl
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Oct 15, 2010·The Journal of Chemical Physics·Dominik Schemmel, Martin Schütz
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Feb 1, 2017·Proceedings of the National Academy of Sciences of the United States of America·Puja Goyal, Sharon Hammes-Schiffer
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