title: Conformational Dynamics of apo-GlnBP Revealed by Experimental and Computational Analysis.
abstract: The 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.
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Institutes of Biomedical Sciences, Fudan University, Shanghai, P.R. China.
authors.forename: Yitao
authors.initials: Y
authors.lastname: Feng
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Lu
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Institutes of Biomedical Sciences, Fudan University, Shanghai, P.R. China.
authors.forename: Shaowen
authors.initials: S
authors.lastname: Wu
authors.affiliation: National Center for Protein Science, Shanghai Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences, Shanghai, China.
authors.forename: Zhijun
authors.initials: Z
authors.lastname: Liu
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Computational Bioscience Research Center (CBRC), Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, Thuwal, 23955, Saudi Arabia.
authors.forename: Xin
authors.initials: X
authors.lastname: Gao
authors.affiliation: Key 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.
authors.forename: Xu
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Key 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.
authors.forename: Maili
authors.initials: M
authors.lastname: Liu
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Institutes of Biomedical Sciences, Fudan University, Shanghai, P.R. China. jwliu@fudan.edu.cn.
authors.forename: Jianwei
authors.initials: J
authors.lastname: Liu
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong. xuhuihuang@ust.hk.|Division 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. xuhuihuang@ust.hk.
authors.forename: Xuhui
authors.initials: X
authors.lastname: Huang
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Institutes of Biomedical Sciences, Fudan University, Shanghai, P.R. China. wnwang@fudan.edu.cn.
authors.forename: Wenning
authors.identifier: 0000-0002-8712-0536
authors.initials: W
authors.lastname: Wang
mesh_terms: D002352:Carrier Proteins / Q000737:chemistry*; D031541:Fluorescence Resonance Energy Transfer; D005973:Glutamine / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular; D011487:Protein Conformation
chemical_list: D002352:Carrier Proteins; C037853:glutamine transport proteins; D005973:Glutamine
keywords: FRET; NMR spectroscopy; conformational dynamics; molecular dynamics; protein folding