title: Is the mobility of the pore walls and water molecules in the selectivity filter of KcsA channel functionally important?
abstract: We performed in-depth analysis of the forces which act on the K(+) ions in the selectivity filter of the KcsA channel in order to estimate the relative importance of static and dynamic influence of the filter wall and water molecules on ion permeation and selectivity. The forces were computed using the trajectories of all-atom molecular dynamics simulations. It is shown that the dynamics of the selectivity filter contributes about 3% to the net force acting on the ions and can be neglected in the studies focused on the macroscopic properties of the channel, such as the current. Among the filter atoms, only the pore-forming carbonyl groups can be considered as dynamic in the studies of microscopic events of conduction, while the dynamic effects from all other atoms are negligible. We also show that the dynamics of the water molecules in the filter can not be neglected. The fluctuating forces from the water molecules can be as strong as net forces from the pore walls and can effectively drive the ions through the local energy barriers in the filter.
authors.affiliation: Institut UTINAM, Laboratoire de Physique Moléculaire, UMR CNRS 6213, Faculté des Sciences et Techniques, Université de Franche-Comté, 16 route de Gray, 25030 Besançon Cedex, La Bouloie, France.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Kraszewski
authors.forename: Semen O
authors.initials: SO
authors.lastname: Yesylevskyy
authors.forename: Céline
authors.initials: C
authors.lastname: Boiteux
authors.forename: Christophe
authors.initials: C
authors.lastname: Ramseyer
authors.forename: Valery N
authors.initials: VN
authors.lastname: Kharkyanen
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry / Q000502:physiology*; D002414:Cations, Monovalent / Q000737:chemistry; D003198:Computer Simulation; D015640:Ion Channel Gating; D017136:Ion Transport; D008958:Models, Molecular; D009038:Motion; D016062:Porosity; D011188:Potassium / Q000737:chemistry; D015221:Potassium Channels / Q000737:chemistry / Q000502:physiology*; D014867:Water / Q000737:chemistry*
chemical_list: D001426:Bacterial Proteins; D002414:Cations, Monovalent; D015221:Potassium Channels; C107790:prokaryotic potassium channel; D014867:Water; D011188:Potassium