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. 2021 Oct 4;11:19004. doi: 10.1038/s41598-021-98433-7

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© The Author(s) 2022, corrected publication 2022

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Contact rate maps of BMP atoms with (S)-(−)-limonene. The higher the contact rate of the atoms is, the redder the atoms are. A view of the active site from the F87 side. (A) The map from the docking poses where H6b of (S)-(−)-limonene contact the O atom bound to the Fe atom in heme, which corresponds to the generation of trans-carveol (12). (B) The map from the docking poses where one of the 15 hydrogen atoms located in the other oxidation sites (see Fig. 2) contacts the O atom, which corresponds to the generation of byproducts (B). (C) The difference map between (B) and (A). Red-colored residues are identified as candidate substitution residues for enhancing regioselectivity. These maps were calculated from the first ALSD simulation and projected on the X-ray crystal structure. (D) Positions of the top 4 (red) and the bottom 3 (blue) residues were determined by MSPER. A view of the active site from the pocket entrance side. A β-turn (K41-T49), the lid of the pocket entrance, is transparently displayed to make it easier to see around the active site.