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dc.contributor.authorFeng, Yitao
dc.contributor.authorZhang, Lu
dc.contributor.authorWu, Shaowen
dc.contributor.authorLiu, Zhijun
dc.contributor.authorGao, Xin
dc.contributor.authorZhang, Xu
dc.contributor.authorLiu, Maili
dc.contributor.authorLiu, Jianwei
dc.contributor.authorHuang, Xuhui
dc.contributor.authorWang, Wenning
dc.date.accessioned2017-04-13T11:50:58Z
dc.date.available2017-04-13T11:50:58Z
dc.date.issued2016-10-13
dc.identifier.citationFeng Y, Zhang L, Wu S, Liu Z, Gao X, et al. (2016) Conformational Dynamics of apo-GlnBP Revealed by Experimental and Computational Analysis. Angewandte Chemie International Edition 55: 13990–13994. Available: http://dx.doi.org/10.1002/anie.201606613.
dc.identifier.issn1433-7851
dc.identifier.doi10.1002/anie.201606613
dc.identifier.doi10.1002/ange.201606613
dc.identifier.urihttp://hdl.handle.net/10754/623162
dc.description.abstractThe glutamine binding protein (GlnBP) binds l-glutamine and cooperates with its cognate transporters during glutamine uptake. Crystal structure analysis has revealed an open and a closed conformation for apo- and holo-GlnBP, respectively. However, the detailed conformational dynamics have remained unclear. Herein, we combined NMR spectroscopy, MD simulations, and single-molecule FRET techniques to decipher the conformational dynamics of apo-GlnBP. The NMR residual dipolar couplings of apo-GlnBP were in good agreement with a MD-derived structure ensemble consisting of four metastable states. The open and closed conformations are the two major states. This four-state model was further validated by smFRET experiments and suggests the conformational selection mechanism in ligand recognition of GlnBP. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.description.sponsorshipThis work was supported by the National Major Basic Research Program of China (2016YFA0501702), the National Science Foundation of China (21473034, 21273188), and the Specialized Research Fund for the Doctoral Program of Higher Education (20130071140004). X.H. acknowledges the Hong Kong Research Grants Council (M-HKUST601/13, 609813, 16302214, 16304215, and HKUST C6009-15G). X.G. acknowledges funding from King Abdullah University of Science and Technology (KAUST). We thank Dr. Charles D. Schwieters for insightful discussions and the facility team members for their help with NMR experiments at the National Center for Protein Science Shanghai (NCPSS). This research made use of the computer cluster resources at KAUST.
dc.publisherWiley-Blackwell
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/anie.201606613/abstract
dc.subjectconformational dynamics
dc.subjectFRET
dc.subjectmolecular dynamics
dc.subjectNMR spectroscopy
dc.subjectprotein folding
dc.titleConformational Dynamics of apo-GlnBP Revealed by Experimental and Computational Analysis
dc.typeArticle
dc.contributor.departmentComputational Bioscience Research Center (CBRC)
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
dc.identifier.journalAngewandte Chemie International Edition
dc.contributor.institutionShanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Institutes of Biomedical Sciences, Fudan University, Shanghai, China
dc.contributor.institutionDepartment of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong
dc.contributor.institutionNational Center for Protein Science, Shanghai Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences, Shanghai, China
dc.contributor.institutionKey Laboratory of Magnetic and Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, China
dc.contributor.institutionDivision of Biomedical Engineering, Center of Systems Biology and Human Health, Institute for Advance Study and School of Science, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong
kaust.personGao, Xin


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