What question did this study set out to answer?

To determine whether 19F chemical shift changes resulting from charge mutations in proteins can provide reliable long-range structural restraints.

November 7, 2023BiochemistryOpen Access

Electrostatic Contribution to ¹⁹F Chemical Shifts in Fluorotryptophans in Proteins

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To determine whether 19F chemical shift changes resulting from charge mutations in proteins can provide reliable long-range structural restraints.
Incorporated 4-, 5-, 6-, and 7-fluorotryptophans into GB1 and the NT* domain using cell-free protein synthesis with fluoroindole precursors.
Introduced single asparagine-to-aspartic acid charge mutations and measured 19F NMR chemical shifts, comparing them to 1H shifts in 13C-labeled reference proteins.
Evaluated experimental chemical shift deviations against density functional theory (DFT) calculations of fluoroindoles exposed to partial charges in vacuum.
19F chemical shifts exhibited greater sensitivity to charge mutations than 1H chemical shifts in nonfluorinated references.
Experimental 19F chemical shift perturbations were substantially smaller than vacuum DFT predictions, demonstrating extensive dielectric shielding by the protein and water solvent.
No direct or straightforward correlation emerged between the magnitude of the 19F chemical shift change and the spatial location of the mutated charge.

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Implication

Biophysical study reveals dielectric shielding attenuates fluorine chemical shift responses to charge mutations in proteins, highlighting challenges for deriving long-range distance restraints.

Cite This Study

Maxwell et al. (2023) studied this question.

synapsesocial.com/papers/6a845772e22b852b8ec536c0 https://doi.org/10.1021/acs.biochem.3c00408

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Implication

Biophysical study reveals dielectric shielding attenuates fluorine chemical shift responses to charge mutations in proteins, highlighting challenges for deriving long-range distance restraints.

Electrostatic Contribution to ¹⁹F Chemical Shifts in Fluorotryptophans in Proteins

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Discussion

Implication

Cite This Study

Electrostatic Contribution to ¹⁹F Chemical Shifts in Fluorotryptophans in Proteins

Key Points

Discussion

Implication

Cite This Study

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