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- W3047024634 abstract "Abstract Protein dynamics plays key roles in ligand binding. However, the microscopic description of conformational dynamics-coupled ligand binding remains a challenge. In this study, we integrate molecular dynamics simulations, Markov state model (MSM) analysis and experimental methods to characterize the conformational dynamics of ligand-bound glutamine binding protein (GlnBP). We show that ligand-bound GlnBP has high conformational flexibility and additional metastable binding sites, presenting a more complex energy landscape than the scenario in the absence of ligand. The diverse conformations of GlnBP demonstrate different binding affinities and entail complex transition kinetics, implicating a concerted ligand binding mechanism. Single molecule fluorescence resonance energy transfer measurements and mutagenesis experiments are performed to validate our MSM-derived structure ensemble as well as the binding mechanism. Collectively, our study provides deeper insights into the protein dynamics-coupled ligand binding, revealing an intricate regulatory network underlying the apparent binding affinity." @default.
- W3047024634 created "2020-08-10" @default.
- W3047024634 creator A5023659148 @default.
- W3047024634 creator A5030600569 @default.
- W3047024634 creator A5034453265 @default.
- W3047024634 creator A5039234406 @default.
- W3047024634 creator A5045616643 @default.
- W3047024634 creator A5058380236 @default.
- W3047024634 creator A5066586426 @default.
- W3047024634 creator A5066762784 @default.
- W3047024634 date "2020-08-03" @default.
- W3047024634 modified "2023-10-15" @default.
- W3047024634 title "Ligand-bound glutamine binding protein assumes multiple metastable binding sites with different binding affinities" @default.
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