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11 p, 7.5 MB Helical unwinding and side-chain unlocking unravel the outward open conformation of the melibiose transporter / Wang, Li-Ying (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; Ravi, Vidhya M. (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; Leblanc, Gérard (Direction des Sciences du Vivant, Direction des programmes et valorization, Fontenay-aux-Roses, France) ; Padrós, Esteve (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; Cladera i Cerdà, Josep (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; Perálvarez-Marín, Alex (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular)
Molecular dynamics simulations have been used to study the alternate access mechanism of the melibiose transporter from Escherichia coli. Starting from the outward-facing partially occluded form, 2 out of 12 simulations produced an outward full open form and one partially open, whereas the rest yielded fully or partially occluded forms. [...]
2016 - 10.1038/srep33776
Scientific reports, Vol. 6 (september 2016)  

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