Journal of Molecular Modeling

, Volume 18, Issue 4, pp 1375–1388 | Cite as

Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants

  • Emanuel Peter
  • Bernhard Dick
  • Stephan A. Baeurle
Original Paper


Phototropins are photoreceptors regulating the blue-light response in plants and bacteria. They consist of two LOV (light oxygen voltage sensitive) domains each containing a non-covalently bound flavin-mononucleotide (FMN) chromophore, which are connected to a serine/threonine-kinase. Upon illumination, the LOV-domains undergo conformational changes, triggering a signal cascade in the organism through kinase activation. Here, we present results from molecular dynamics simulations in which we investigate the signal transduction pathway of the wildtype LOV1-domain of Chlamydomonas reinhardtii and a methyl-mercaptan (MM) adduct of its Cys57Gly-mutant at the molecular level. In particular, we analyzed the effect of covalent-bond formation between the reactive cysteine Cys57 and the FMN-reaction center, as well as the subsequent charge redistribution, on the spatio-dynamical behavior of the LOV1-domain. We compare the calculation results with experimental data and demonstrate that these adduct state characteristics have an important influence on the response of this photosensor. The light-induced changes implicate primarily an alteration of the surface charge distribution through rearrangement of the highly flexible -, - and -helices including the Glu51-Lys91-salt bridge on the hydrophilic side of the protein domain and a β-sheet tightening process via coupling of the Aβ- and Bβ-strands. Our findings confirm the aptitude of the LOV1-domain to function as a dimerization partner, allowing the green alga to adapt its reproduction and growth speed to the environmental conditions.


This theoretical study elucidates the light-induced structural changes taking place in the LOV1-domain of Chlamydomonas reinhardtii after blue-light photoexcitation and confirms its aptitude to function as a dimerization partner


LOV1-domain of Chlamydomonas reinhardtii Signal transduction mechanism Blue-light photoreceptor protein Phototropin Molecular dynamics simulation 



The work was supported by the Deutsche Forschungsgemeinschaft (DFG) through the Graduate College GRK 640 “Sensory photoreceptors in natural and artificial systems” as well as the Graduate College GRK 1626 “Chemical photocatalysis”.


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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • Emanuel Peter
    • 1
  • Bernhard Dick
    • 1
  • Stephan A. Baeurle
    • 1
  1. 1.Department of Chemistry and Pharmacy, Institute of Physical and Theoretical ChemistryUniversity of RegensburgRegensburgGermany

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