Magnetic Resonance
Magnetic Resonance
Magnetic Resonance
Preprints
https://doi.org/10.5194/mr-2020-32
https://doi.org/10.5194/mr-2020-32

  07 Dec 2020

07 Dec 2020

Review status: a revised version of this preprint is currently under review for the journal MR.

Extending the applicability of P3D for structure determination of small molecules

Alain Ibáñez de Opakua1 and Markus Zweckstetter1,2 Alain Ibáñez de Opakua and Markus Zweckstetter
  • 1German Center for Neurodegenerative Diseases (DZNE), Von-Siebold-Str. 3a, 37075 Göttingen, Germany
  • 2Department for NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, 37077 Göttingen, Germany

Abstract. The application of anisotropic NMR parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that the use of P3D simulations using PBLG as alignment medium allows the determination of the correct diastereomer from extremely sparse NMR data. Through the analysis of the structural characteristics of small molecules in different alignment media we here show that when steric or electrostatic factors dominate the alignment, P3D-PBLG retains its diastereomer discrimination power. We also demonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.

Alain Ibáñez de Opakua and Markus Zweckstetter

 
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Alain Ibáñez de Opakua and Markus Zweckstetter

Alain Ibáñez de Opakua and Markus Zweckstetter

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Short summary
The application of anisotropic NMR parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that P3D simulations allows the determination of the correct diastereomer. Here we show that when steric or electrostatic factors dominate the alignment, P3D retains its diastereomer discrimination power and can define conformational ensembles of flexible molecules from sparse NMR data.