Contemporary NMR Studies of Protein Electrostatics

Annual Review of Biophysics
Mathias A S Hass, Frans A A Mulder

Abstract

Electrostatics play an important role in many aspects of protein chemistry. However, the accurate determination of side chain proton affinity in proteins by experiment and theory remains challenging. In recent years the field of nuclear magnetic resonance spectroscopy has advanced the way that protonation states are measured, allowing researchers to examine electrostatic interactions at an unprecedented level of detail and accuracy. Experiments are now in place that follow pH-dependent (13)C and (15)N chemical shifts as spatially close as possible to the sites of protonation, allowing all titratable amino acid side chains to be probed sequence specifically. The strong and telling response of carefully selected reporter nuclei allows individual titration events to be monitored. At the same time, improved frameworks allow researchers to model multiple coupled protonation equilibria and to identify the underlying pH-dependent contributions to the chemical shifts.

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Citations

Mar 16, 2017·Protein Science : a Publication of the Protein Society·Concetta CozzaBruno Rizzuti
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Jun 19, 2021·Journal of Chemical Theory and Computation·Jiahua Deng, Qiang Cui
Jun 24, 2021·Proceedings of the National Academy of Sciences of the United States of America·Binhan YuJunji Iwahara
Jul 25, 2021·Proceedings of the National Academy of Sciences of the United States of America·Frans A A Mulder
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May 9, 2019·Journal of the American Chemical Society·Guto G RhysDerek N Woolfson

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Methods Mentioned

BETA
NMR
chemical
chemical shift

Software Mentioned

pKaTool

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