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Mode of binding of 1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine (BTCP)-derivatives. Compound 2JR (orange) binds to MBS while its best performing evolution M9J (cyan) extends to the catalytic site and, in addition, a HEPES molecule binds deeper in the cavity (cyan). Critical residues are shown as sticks, light grey for inhibitor-free (PDB: 2wow) and dark grey inhibitor-bound TR (PDB: 6oez).
