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• W3144331427 startingPage "3546" @default.
• W3144331427 abstract "Native states of folded proteins are characterized by a large ensemble of conformations whose relative populations and interconversion dynamics determine the functional output. This is more apparent in transcription factors that have evolved to be inherently sensitive to small perturbations, thus fine-tuning gene expression. To explore the extent to which such functional features are imprinted on the folding landscape of transcription factor ligand-binding domains (LBDs), we characterize paralogous LBDs of the nuclear receptor (NR) family employing an energetically detailed and ensemble-based Ising-like statistical mechanical model. We find that the native ensembles of the LBDs from glucocorticoid receptor, PPAγ, and thyroid hormone receptor display a remarkable diversity in the width of the native wells, the number and nature of partially structured states, and hence the degree of conformational order. Monte Carlo simulations employing the full state representation of the ensemble highlight that many of the functional conformations coexist in equilibrium, whose relative populations are sensitive to both temperature and the strength of ligand binding. Allosteric modulation of the degree of structure at a coregulator binding site on ligand binding is shown to arise via a redistribution of populations in the native ensembles of glucocorticoid and PPAγ LBDs. Our results illustrate how functional requirements can drive the evolution of conformationally diverse native ensembles in paralogs." @default.
• W3144331427 created "2021-04-13" @default.
• W3144331427 creator A5047736259 @default.
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• W3144331427 date "2021-04-05" @default.
• W3144331427 modified "2023-09-23" @default.
• W3144331427 title "Diverse Native Ensembles Dictate the Differential Functional Responses of Nuclear Receptor Ligand-Binding Domains" @default.
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• W3144331427 doi "https://doi.org/10.1021/acs.jpcb.1c00972" @default.
• W3144331427 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33818099" @default.
• W3144331427 hasPublicationYear "2021" @default.
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