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MS-LnDPA3-NMRMD.pdf (5.17 MB)

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

preprint
submitted on 28.11.2020, 07:28 and posted on 30.11.2020, 13:12 by Sandrine Denis-Quanquin, Alessio Bartocci, florence szczepaniak, François Riobé, Olivier MAURY, Elise Dumont, nicolas giraud

Our study sheds new light on the highly dynamic structural interplay between a tris-dipicolinate lanthanide probe and a test decapeptide SASYKTLPRG. Whereas a rather monotous, electrostatically-driven association may have been expected, the combination of paramagnetic NMR and molecular dynamics simulations extensively captures interaction sites and their occupancy. This study reveals the importance of a large conformational sampling to reconcilate characteristic time in NMR with molecular dynamics simulations, where sampling at the microsecond range is needed. This study opens the door for a detailed mechanistic elucidation of the early steps of lanthanide complexe-peptide or lanthanide complexe-protein interaction or self-assembly processses.

History

Email Address of Submitting Author

elise.dumont@ens-lyon.fr

Institution

Ecole Normale Superieure de Lyon

Country

France

ORCID For Submitting Author

0000-0002-2359-111X

Declaration of Conflict of Interest

None

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