Simulation data II (metadynamics) for 'Trans–Cis Proline Switches in a Pentameric Ligand-Gated Ion Channel - How They Are Affected by and How They Affect the Biomolecular Environment', J. Phys. Chem. Lett. 10, 694 (2019)

Pentameric ligand-gated ion channels (pLGICs) are important neuroreceptors, embedded in neuronal membranes, that mediate fast synaptic transmission. The molecular details of their working mechanisms have still to be fully unravelled due to their complexity and limited structural information available. Here we focus on a potential molecular switch in a prototypical pLGIC, the serotonin-activated 5-HT3 receptor, consisting of the trans–cis isomerization of a proline at the interface between the extracellular and transmembrane domain. We investigate this switch within the receptor with metadynamics simulations (data reported here) and molecular dynamics. The metadynamics simulations regard the isomerisation process of Pro281 in subunit 3.