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The measurement of binding affinities by NMR chemical shift perturbation
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Hobbs, Billy, Drant, Jack and Williamson, Mike P (2022) The measurement of binding affinities by NMR chemical shift perturbation. Journal of biomolecular NMR, 76 . pp. 153-163. doi:10.1007/s10858-022-00402-3 ISSN 1573-5001.
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Official URL: https://doi.org/10.1007/s10858-022-00402-3
Abstract
We have carried out chemical shift perturbation titrations on three contrasting proteins. The resulting chemical shifts have been analysed to determine the best way to fit the data, and it is concluded that a simultaneous fitting of all raw shift data to a single dissociation constant is both the most accurate and the most precise method. It is shown that the optimal weighting of N chemical shifts to H chemical shifts is protein dependent, but is around the consensus value of 0.14. We show that chemical shift changes of individual residues can be fit to give residue-specific affinities. Residues with affinities significantly stronger than average are found in close contact with the ligand and are suggested to form a rigid contact surface, but only when the binding involves little conformational change. This observation may be of value in analysing binding and conformational change. [Abstract copyright: © 2022. The Author(s).]
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
| SWORD Depositor: | Library Publications Router | ||||||
| Journal or Publication Title: | Journal of biomolecular NMR | ||||||
| Publisher: | Springer New York LLC | ||||||
| ISSN: | 1573-5001 | ||||||
| Official Date: | 3 August 2022 | ||||||
| Dates: |
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| Volume: | 76 | ||||||
| Page Range: | pp. 153-163 | ||||||
| DOI: | 10.1007/s10858-022-00402-3 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Reuse Statement (publisher, data, author rights): | ** From PubMed via Jisc Publications Router ** History: received 12-05-2022; accepted 20-07-2022. | ||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||
| Date of first compliant deposit: | 25 August 2022 | ||||||
| Date of first compliant Open Access: | 25 August 2022 |
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