Structure-based simulation of linear optical spectra of the CP43 core antenna of photosystem II

Frank Müh, Mohamed El Amine Madjet, Thomas Renger

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The linear optical spectra (absorbance, linear dichroism, circular dichroism, fluorescence) of the CP43 (PsbC) antenna of the photosystem II core complex (PSIIcc) pertaining to the S0 → S1 (Q Y) transitions of the chlorophyll (Chl) a pigments are simulated by applying a combined quantum chemical/electrostatic method to obtain excitonic couplings and local transition energies (site energies) on the basis of the 2.9 Å resolution crystal structure (Guskov et al., Nat Struct Mol Biol 16:334-342, 2009). The electrostatic calculations identify three Chls with low site energies (Chls 35, 37, and 45 in the nomenclature of Loll et al. (Nature 438:1040-1044, 2005). A refined simulation of experimental spectra of isolated CP43 suggests a modified set of site energies within 143 cm-1 of the directly calculated values (root mean square deviation: 80 cm-1). In the refined set, energy sinks are at Chls 37, 43, and 45 in agreement with earlier fitting results (Raszewski and Renger, J Am Chem Soc 130:4431-4446, 2008). The present structure-based simulations reveal that a large part of the redshift of Chl 37 is due to a digalactosyldiacylglycerol lipid. This finding suggests a new role for lipids in PSIIcc, namely the tuning of optical spectra and the creation of an excitation energy funnel towards the reaction center. The analysis of electrostatic pigment-protein interactions is used to identify amino acid residues that are of potential interest for an experimental approach to an assignment of site energies and energy sinks by site-directed mutagenesis.

Original languageEnglish
Pages (from-to)87-101
Number of pages15
JournalPhotosynthesis Research
Issue number1-2
Publication statusPublished - 1 Mar 2012



  • Chlorophyll
  • Electrostatic interaction
  • Excitation energy transfer
  • Lipids
  • Mutagenesis
  • Optical spectra

ASJC Scopus subject areas

  • Biochemistry
  • Plant Science
  • Cell Biology

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