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BP: Fachverband Biologische Physik

BP 8: Posters: Protein Structure \& Dynamics

BP 8.3: Poster

Monday, March 14, 2011, 17:15–20:00, P3

Effect of thermostating and electrostatics on the wildtype LOV1 domain of phototropin and its mutants — •Emanuel Peter, Bernhard Dick, and Stephan A. Baeurle — Fakultät für Chemie und Pharmazie, Universität Regensburg, 93040 Regensburg, Deutschland

Phototropins are blue-light photoreceptors in plants and algae, which consist of 2 LOV-(light oxygen voltage sensitive)-domains and 1 kinase domain. Each LOV-domain contains a noncovalently bound flavin-mononucleotide-(FMN)-chromophore, which after absorption of blue light at around 450 nm undergoes a photoreaction with a cysteine-residue attached to an apoprotein, inducing a signal in the organism via the kinase-domain. Both the signal transduction as well as the mechanism of the photoreaction of these domains are still only poorly understood. In this presentation we show results of molecular dynamics simulations, where we investigated the effect of electrostatics and thermostating on the solution structure and dynamics of signal transduction of the LOV1-domain. We compare the calculation results with various experimental data and demonstrate that these computational issues have an important influence on the equilibrium and time behavior of such systems.