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Berlin 2012 – scientific programme

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BP: Fachverband Biologische Physik

BP 7: Posters: Proteins

BP 7.9: Poster

Monday, March 26, 2012, 17:30–19:30, Poster A

Ab initio Molecular Dynamics & NMR Spectra of Phycocyanobilin in the α-C-Phycocyanin binding pocket — •Hossam Elgabarty and Daniel Sebastiani — Freie Universität Berlin Fachbereich Physik Arnimallee 14 14195 Berlin

Biliproteins are ubiquitous photoreceptors. On exposure to red light the bound bilin chromophore exhibits a very quick photoisomerization within a few picoseconds [1]. Interactions between the bilin and its binding pocket play a crucial role in this process. We have performed ab-initio QM/MM molecular dynamics simulations of phycocyanobilin bound to the C-subunit of α-C-phycocyanin. Our results provide insight into the nature of the local interactions around the chromophore. Calculations of 14N and 1H NMR shifts are in good agreement with experimental spectra and demonstrate that the chromophore is stably protonated in acccord with experimental findings [2]. Our results pave the way to further investigation of the photocycle by exploiting the sensitivity of NMR spectra to local environment [3].

  1. Ulijasz, A. T., Vierstra, R. D. Curr. Opin. Plant Biol., 14, 498-506. (2011)
  2. Hahn, J., Kühne, R., Schmieder, P. ChemBioChem, 8, 2249-55. (2007)
  3. Elgabarty, H., Röben, M., Schmieder, P., Sebastiani, D. (Submitted)
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