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(A) X-ray structure of inhibitor 1 (carbon chain, orange) bound to BACE1 (PDB code: 2VKM). (B) An energy-minimized model of inhibitor 1 (carbon chain, green) bound in the BACE2 active site. All strong hydrogen bonding interactions are shown as dotted lines. The docking was performed with AutoDock Vina (see Supplementary Material for details).
