Computational model predicts protein binding sites of a luminescent ligand equipped with guanidiniocarbonyl-pyrrole groups

  1. Neda RafieiolhosseiniORCID Logo,
  2. Matthias Killa,
  3. Niklas TötschORCID Logo,
  4. Jean-Noël GradORCID Logo,
  5. Alexander HöingORCID Logo,
  6. Christian Ottmann,
  7. Shirley K. KnauerORCID Logo,
  8. Jens Voskuhl and
  9. Daniel HoffmannORCID Logo

Submitting author affiliation: Bioinformatics and Computational Biophysics, Center for Medical Biotechnology (ZMB), University of Duisburg-Essen, Universitätsstraße 5, 45141 Essen, Germany, Essen, Germany

Beilstein Arch. 2021, 202111.

Published 19 Feb 2021

  • Preprint


The 14-3-3 protein family, one of the first discovered phosphoserine/phosphothreonine binding proteins, has attracted interest not only because of its important role in the cell regulatory processes but also due to its enormous number of interactions with other proteins. Here, we use a computational approach to find the binding sites of the designed hybrid compound featuring aggregation-induced emission luminophores as a potential supramolecular ligand for 14-3-3z in the presence and absence of C-Raf peptides. Our results suggest that the area above and below the central pore of the dimeric 14-3-3z protein is the most probable binding site for the ligand. Moreover, we predict that the position of the ligand is sensitive to the presence of phosphorylated C-Raf peptides.

Keywords: AIE luminophores; Fluorescence emission; Guanidiniocarbonyl-pyrrole; Ligand binding; 14-3-3 protein

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Rafieiolhosseini, N.; Killa, M.; Tötsch, N.; Grad, J.-N.; Höing, A.; Ottmann, C.; Knauer, S. K.; Voskuhl, J.; Hoffmann, D. Beilstein Arch. 2021, 202111. doi:10.3762/bxiv.2021.11.v1

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