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

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Alternative hydrogen bond configurations found with 6α-hydroxyethyl in orientation I. Left: Active site of OXA-48 with IME in hydrogen bond configuration (1). Val120 adopts the g+ rotamer, and consequently, only one water molecule forms a hydrogen bond with Lys73:OQ2. 6α-Hydroxyethyl is in orientation I and donates a hydrogen bond to a water lodged between the Tyr211 backbone and Thr213. Right: Active site interactions of OXA-48 with MER in hydrogen bond configuration (2). Val120 is in its t rotameric state, which allows for two waters to hydrogen bond with both Lys73 carboxylate oxygens. 6α-Hydroxyethyl is in orientation I but donates a hydrogen bond to the DW.