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. Author manuscript; available in PMC: 2024 May 11.
Published in final edited form as: Cell. 2023 May 2;186(10):2160–2175.e17. doi: 10.1016/j.cell.2023.04.010

Figure 4. Structural fidelity between the docked and cryo-EM poses of ‘8090.

Figure 4.

(A) Cryo-EM density maps of ‘8090 bound to SERT in the outward-open state (PDB: 7TXT, EMBD: EMD-26160. (B) Comparison of ‘8090’s pose in cryo-EM structure (cyan) and the predicted docked pose in the inward open state of SERT (orange). (C) Comparison of ibogaine’s pose in cryo-EM determined inward open state structure (green, PDB ID: 6DZZ) and outward open state of structure of SERT (magenta, PDB ID: 6DZY). (D) Ligand cryo-EM determined pose (cyan) overlaid with the docked pose (yellow) in the outward open active site of SERT. (E) 2D outline of protein−ligand interactions between ‘8090 and SERT.