Molecular dynamics data

Stevioside and rebaudioside-A are high-intensity natural sweeteners which are popularly used in foods and beverages. However, their structure-activity relationships (SARs), especially the sweetness determinant sites (glucophores) of these sweeteners remain elusive. In this research, we firstly modeled the human sweet taste receptor Tas1R2/Tas1R3,and then docked the twosweet molecules into the receptor, respectively. Subsequently, functional mutagenesis analysis of potential residues located in the binding pocket of human Tas1R2 were carriedoutby the cell-based calcium mobilization assay. Based on these findings, we identified the crucial glucophores of stevioside and rebaudioside-A interacting with the receptor residues and determining the sweetness of the two sweetenersas well as their stereochemical arrangements. Moreover, molecular dynamics analysis was performedto elucidate the atomic mechanism of receptor activation by stevioside. Compared with previous findings, our results provide a novel and deeper insight into the SARs of stevioside and rebaudioside-A, which are meaningful guidelines for further potentialstructural modification and improvement of their sweetening properties.