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. 2020 Mar 5;21(13):1893–1904. doi: 10.1002/cbic.201900726

Figure 1.

Figure 1

Design of limonene epoxide hydrolases for asymmetric conversion of meso‐epoxides. A) NAC criteria used to predict the enantioselectivity of diol formation from 2,3‐butene oxide by MD simulations. The same criteria were used for all three epoxides. Angles and distances are defined as followed: for the nucleophilic attack angle θ1A=128–163°, θ1B=128–163° and d 1=0–3.22 Å. For the H‐bonds θ2‐6=120–180° and d 2‐6=0–3.50 Å. B) selection of target positions (cyan) in PDB structure PDB 4R9K. Catalytic residues are shown in yellow, and the substrate in magenta. The targeted amino acid positions are either located in the peripheral structural elements H1 (M32, L35), H3 (L74), and β3 (M78, I80, V83) which border the proRR side of the substrate binding pocket; or in the central region, which forms the proSS side of the binding pocket and consists of H4 (F139), β4 (L103), β5 (L114, I116) and β6 (F134). The secondary structure elements are defined as follows: N‐loop (residues 1 to 23), H1 (24 to 35), H2 (40 to 46), H3 (64 to 75), H4 (135 to 143), β1 (52 to 56), β2 (60 to 62), β3 (79 to 91), β4 (94 to 105), β5 (111 to 123) and β6 (126 to 133).