Extended Data Figure 4 |. Validation of ligand binding poses with molecular dynamics simulations.
a, Two possible poses for DPH molecule placement based on the cryo-EM reconstruction. b, Final MD frame for 5 replicas of DPH-OCT1CS MD simulations (500ns) for the two proposed poses, where possibility #1 is more stably bound at the site. c, Two possible poses for S(−)-VPM based on the cryo-EM reconstruction. d, Final MD frame for 5 replicas of VPM-OCT1CS MD simulations (500ns), for the two proposed poses, where possibility #2 is more stable. e, Zoom-in view of the cryo-EM map and model of the VPM chiral center. f, Inter-atomic distances between select chemical groups during the MD-simulations of drug-bound OCT1CS (scatter plot showing individual values extracted per MD frame, compiled from all 5 replicas per condition).