Hydration shell differentiates folded and disordered states of a Trp-cage miniprotein, allowing characterization of structural heterogeneity by wide-line NMR measurements

Scientific Reports
Nóra TaricskaAndrás Perczel

Abstract

Hydration properties of folded and unfolded/disordered miniproteins were monitored in frozen solutions by wide-line 1H-NMR. The amount of mobile water as function of T (-80 °C < T < 0 °C) was found characteristically different for folded (TC5b), semi-folded (pH < 3, TCb5(H+)) and disordered (TC5b_N1R) variants. Comparing results of wide-line 1H-NMR and molecular dynamics simulations we found that both the amount of mobile water surrounding proteins in ice, as well as their thaw profiles differs significantly as function of the compactness and conformational heterogeneity of their structure. We found that (i) at around -50 °C ~50 H2Os/protein melt (ii) if the protein is well-folded then this amount of mobile water remains quasi-constant up to -20 °C, (iii) if disordered then the quantity of the lubricating mobile water increases with T in a constant manner up to ~200 H2Os/protein by reaching -20 °C. Especially in the -55 °C ↔ -15 °C temperature range, wide-line 1H-NMR detects the heterogeneity of protein fold, providing the size of the hydration shell surrounding the accessible conformers at a given temperature. Results indicate that freezing of protein solutions proceeds by the gradual selection of the enthalpically most favore...Continue Reading

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Citations

Mar 20, 2021·Microbial Biotechnology·István VidaAndrás Perczel
Apr 4, 2021·Membranes·Irina A Stenina, Andrey B Yaroslavtsev
Jan 15, 2020·The Journal of Physical Chemistry Letters·Farzaneh ChalyaviMatthew J Tucker

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Methods Mentioned

BETA
NMR
MDS
MDSs

Software Mentioned

GROMACS
MDS
PROTEIN CALCULATOR

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