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Conformational Selection of Dimethylarginine Recognition by the Survival Motor Neuron Tudor Domain |
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| Authors: | Shreyas Supekar Anna C Papageorgiou Priv‐Doz Dr Gerd Gemmecker Raphael Peltzer Dr Mikael P Johansson Dr Konstantinos Tripsianes Prof Dr Michael Sattler Prof Dr Ville R I Kaila |
| Institution: | 1. Department Chemie, Technische Universit?t München, TUM, Garching, Germany;2. CEITEC—Central European Institute of Technology, Masaryk University, Brno, Czech Republic;3. Institute of Structural Biology, Helmholtz Zentrum München, Neuherberg, Germany;4. Department of Chemistry and Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, Oslo, Norway;5. Department of Chemistry, University of Helsinki, Helsinki, Finland |
| Abstract: | Tudor domains bind to dimethylarginine (DMA) residues, which are post‐translational modifications that play a central role in gene regulation in eukaryotic cells. NMR spectroscopy and quantum calculations are combined to demonstrate that DMA recognition by Tudor domains involves conformational selection. The binding mechanism is confirmed by a mutation in the aromatic cage that perturbs the native recognition mode of the ligand. General mechanistic principles are delineated from the combined results, indicating that Tudor domains utilize cation–π interactions to achieve ligand recognition. |
| Keywords: | arginine rotation cation– π interactions dynamic NMR QM/MM quantum chemistry |