Average IHB distance and ΔH from SMD simulations compared to experimentally obtained efficacies and EC50 values for various GluN1 agonists.

aCalculated as average distances between Gly485N and Gln686O at the intermediate closure stage. For glycine, distance is measured from PDB-structure 1PB7.bExperimental efficacies (from GluN1/GluN2B assemblies) compared to glycine. Data for D-cycloserine and ACBC from [40], ACPC from [12].cAverage ΔH calculated by MMGB/SA from the time-span of intermediate closure. For glycine, ΔH was averaged from the time period of fully closed state.dEC50 data (from GluN1/GluN2B assemblies) obtained from literature: glycine and ACPC from [19], D-cycloserine and ACBC from [35] and [40], respectively.