Year: 2013
Type: article
Abstract: Although extensively studied, it has proved difficult to describe in detail how potassium ion channels conduct cations and water. We present a computational study that, by using stratified umbrella sampling, examines nearly an entire conduction event of the Kv1.2/2.1 paddle chimera and thereby identifies the expected stable configurations of ions and waters in the selectivity filter of the channel. We describe in detail the motions of the ions and waters during a conduction event, focusing on how waters and ions enter the filter, the rotation of water molecules inside the filter, and how potassium ions are coordinated as they move from a water to a protein environment. Finally, we analyze the small conformational changes undergone by the protein, showing that the stable configurations are most similar to the experimental crystal structure.
DOI: 10.1021/jz4014079
Institution: University of Oxford
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Awards: Ion channels: structure to function via biomolecular simulations., G111866060, G1778333383, Simulations for Synthetic Biology: Mapping Biological Switches, Multi-Scale Integrative Modelling of Signalling at Membranes., OMSys: Towards a systems model of a bacterial outer membrane, G7080100828, G712558274, G8080688728, MemProtMD: A resource for membrane proteins, G8858561294
OpenAlex ID: W2038945598