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          Institute: MPI für medizinische Forschung     Collection: Jahbruch 2014_archival     Display Documents



ID: 681474.0, MPI für medizinische Forschung / Jahbruch 2014_archival
Glutamine rotamers in BLUF photoreceptors: a mechanistic reappraisal
Translation of Title:Glutamine rotamers in BLUF photoreceptors: a mechanistic reappraisal
Authors:Udvarhelyi, Anikó; Domratcheva, Tatiana
Language:English
Date of Publication (YYYY-MM-DD):2013-03-14
Title of Journal:Journal of Physical Chemistry B
Journal Abbrev.:J. Phys. Chem. B
Volume:117
Issue / Number:10
Start Page:2888
End Page:2897
Review Status:Peer-review
Audience:Experts Only
Intended Educational Use:No
Abstract / Description:The blue light using FAD (BLUF) photosensory protein domain is activated by a unique photoreaction that results in a hydrogen−bond rearrangement around the flavin chromophore. The chemical structure of the hydrogen bond switch is a long−standing debate: The two main hypotheses postulate rotation as opposed to tautomerization of a conserved glutamine residue. Attempts to resolve the debate were inconclusive so far, despite numerous experimental and computational studies. Here we propose physical criteria for the dark and light state structures as well as for the light−activation process to evaluate existing models of BLUF using quantum−chemical calculations. The glutamine rotamer assignment of the crystal structure with the pdb code 1YRX does not satisfy our criteria because after equilibrating the intermolecular forces the glutamine rotamer in 1YRX is incompatible with the experimental density. We identified the root of the mechanistic controversy in the incorrect glutamine rotamer assignment of 1YRX . Furthermore, we show that the glutamine side chain may rotate without light activation in the BLUF dark state. Finally, we demonstrate that the tautomerized glutamine is consistent with our criteria and observations of the BLUF light state
External Publication Status:published
Document Type:Article
Communicated by:wkaiser
Affiliations:MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen
MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen/Computational Photobiology
Identifiers:LOCALID:7893
URI:http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fpdf%2F10.1021%2F...
URI:http%3A%2F%2Fpubs.acs.org%2Fdoi%2Ffull%2F10.1021%2...
URI:http%3A%2F%2Fwww.ncbi.nlm.nih.gov%2Fpubmed%2F23421...
DOI:10.1021%2Fjp400437x
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