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Predicted binding pose of compound 1 (magenta) with UCHL1 (grey), supported by 3D intermolecular-NOE NMR experiments. Constraints provided when docking included formation of a covalent bond with cysteine 90 (yellow), and a distance between 1 and 6 angstroms between ligand proton 3 (H3) and alanine 147 (red sticks). The resulting pose shows hydrogen bonds (black dashed lines) between compound 1 and the oxyanion hole (Q84 and N88) of UCHL1.
