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[Preprint]. 2023 Mar 16:2023.03.15.532610. [Version 1] doi: 10.1101/2023.03.15.532610

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Figure 4 | — a, Scheme for docking-MD predictions of drug binding poses. b, Final MD frames of top scored binding poses for two representative drugs. c, Probability density for basic-nitrogen atom positions in the ten interrogated drugs, from the final MD frame of top scored binding poses (threshold value are arbitrary) d, Uptake measurements for charged position mutants in the OCT1_CS background (either 10 μM ¹⁴C-metformin or 10 nM ³H-MPP⁺ uptake in 60 minutes; n=6 individual biological replicates shown with mean ± s.e.m.). e, Inhibition of OCT1_CS or charge-swap double mutant (OCT1_cs+K214D/D474K) by methylnaltrexone (top panel) or serotonin (bottom panel; n=3 individual biological replicates shown with IC₅₀ ± s.e.m.). f, A general model for organic cation recognition by outward-facing OCT1.