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• W2072259830 startingPage "359" @default.
• W2072259830 abstract "Obtaining detailed structural models of disordered states of proteins under nondenaturing conditions is important for a better understanding of both functional intrinsically disordered proteins and unfolded states of folded proteins. Extensive experimental characterization of the drk N-terminal SH3 domain unfolded state has shown that, although it appears to be highly disordered, it possesses significant nonrandom secondary and tertiary structure. In our previous attempts to generate structural models of the unfolded state using the program ENSEMBLE, we were limited by insufficient experimental restraints and conformational sampling. In this study, we have vastly expanded our experimental restraint set to include (1)H-(15)N residual dipolar couplings, small-angle X-ray scattering measurements, nitroxide paramagnetic relaxation enhancements, O(2)-induced (13)C paramagnetic shifts, hydrogen-exchange protection factors, and (15)N R(2) data, in addition to the previously used nuclear Overhauser effects, amino terminal Cu(2+)-Ni(2+) binding paramagnetic relaxation enhancements, J-couplings, chemical shifts, hydrodynamic radius, and solvent accessibility restraints. We have also implemented a new ensemble calculation methodology that uses iterative conformational sampling and seeks to calculate the simplest possible ensemble models. As a result, we can now generate ensembles that are consistent with much larger experimental data sets than was previously possible. Although highly heterogeneous and having broad molecular size distributions, the calculated drk N-terminal SH3 domain unfolded-state ensembles have very different properties than expected for random or statistical coils and possess significant nonnative alpha-helical structure and both native-like and nonnative tertiary structure." @default.
• W2072259830 created "2016-06-24" @default.
• W2072259830 creator A5002238592 @default.
• W2072259830 creator A5087683429 @default.
• W2072259830 date "2009-08-01" @default.
• W2072259830 modified "2023-10-14" @default.
• W2072259830 title "Structure and Disorder in an Unfolded State under Nondenaturing Conditions from Ensemble Models Consistent with a Large Number of Experimental Restraints" @default.
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• W2072259830 doi "https://doi.org/10.1016/j.jmb.2009.06.001" @default.
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• W2072259830 hasPublicationYear "2009" @default.
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