Markus Dittrich, Peter L. Freddolino, and Klaus Schulten.
When light falls in LOV: A quantum mechanical/molecular mechanical
study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii.
Journal of Physical Chemistry B, 109:13006-13013, 2005.
(PMC: 2453334)
DITT2005
Plants use sophisticated photosensing mechanisms to maximize
their utilization of the available sunlight and to control
developmental processes. The plant blue-light receptors of the
phot family mediate plant phototropism and contain two light,
oxygen, and voltage (LOV) sensitive domains as photoactive elements.
Here, we report combined quantum mechanical/molecular mechanical
simulations of the photocycle of a complete Phot-LOV1 domain from
C. reinhardtii. We have investigated the electronic
properties and structural changes that follow blue-light
absorption. This permitted us to characterize the pathway
for flavin-cysteinyl adduct formation, which was found to
proceed via a neutral radical state generated by hydrogen atom
transfer from the reactive cysteine residue, Cys57, to the
chromophore flavin mononucleotide. Interestingly, we find that
adduct formation does not cause any larger scale conformational
changes in Phot-LOV1 which suggests that dynamical effects
mediate signal transmission following the initial photoexcitation
event.
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