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Article

Predicting 19 F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase-Inhibitor Complex.

Angewandte Chemie (International ed. in English) - 27 Jul 2020

Dietschreit Johannes C B, Wagner Annika, Le T Anh, Klein Philipp, Schindelin Hermann, Opatz Till, Engels Bernd, Hellmich Ute A, Ochsenfeld Christian

Abstract excerpt

The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor-protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been challenging due to the high electron density of the fluorine atom. Nonetheless, reliable 19 F chemical-shift predictions to deduce ligand-binding modes hold great...

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PMID: 32239740
DOI: 10.1002/anie.202000539
PMCID: PMC7496126

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