Issue 15, 2023

The influence of random-coil chemical shifts on the assessment of structural propensities in folded proteins and IDPs

Abstract

In studying secondary structural propensities of proteins by nuclear magnetic resonance (NMR) spectroscopy, secondary chemical shifts (SCSs) serve as the primary atomic scale observables. For SCS calculation, the selection of an appropriate random coil chemical shift (RCCS) dataset is a crucial step, especially when investigating intrinsically disordered proteins (IDPs). The scientific literature is abundant in such datasets, however, the effect of choosing one over all the others in a concrete application has not yet been studied thoroughly and systematically. Hereby, we review the available RCCS prediction methods and to compare them, we conduct statistical inference by means of the nonparametric sum of ranking differences and comparison of ranks to random numbers (SRD-CRRN) method. We try to find the RCCS predictors best representing the general consensus regarding secondary structural propensities. The existence and the magnitude of resulting differences on secondary structure determination under varying sample conditions (temperature, pH) are demonstrated and discussed for globular proteins and especially IDPs.

Graphical abstract: The influence of random-coil chemical shifts on the assessment of structural propensities in folded proteins and IDPs

Supplementary files

Article information

Article type
Review Article
Submitted
13 2 2023
Accepted
15 3 2023
First published
31 3 2023
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2023,13, 10182-10203

The influence of random-coil chemical shifts on the assessment of structural propensities in folded proteins and IDPs

D. Kovács and A. Bodor, RSC Adv., 2023, 13, 10182 DOI: 10.1039/D3RA00977G

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