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. 2022 Apr 4;12(8):4534–4544. doi: 10.1021/acscatal.1c05694

Figure 2.

Figure 2

Conformational behavior of the carbapenem 6α-hydroxyethyl group. Left: 6α-Hydroxyethyl group can assume three different orientations, which can be distinguished by the C7–C6–C–O dihedral angle values. When the dihedral is around 50° (orientation I), the hydroxyl group is hydrogen bonded with the DW, and in the 180° orientation (II), the hydroxyl group can only interact with the solvent. In the 290° orientation (III), the hydroxyl group donates a hydrogen bond to the carboxylated Lys73. Right: Distribution of sampled dihedral values during MM MD simulations of the IME and MER ACs (5 × 150 ns per carbapenem).