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. Author manuscript; available in PMC: 2019 Apr 16.
Published in final edited form as: J Phys Chem Lett. 2018 Sep 10;9(18):5440–5444. doi: 10.1021/acs.jpclett.8b02440

Figure 3: LY2811376 forms water-mediated or direct hydrogen bonds in the S3 subpockets of BACE1 and BACE2.

Figure 3:

a) Representations of the ligand forming the water-mediated hydrogen bond with Ser229 (ligand shown in green) and the direct hydrogen bond with Thr232 (ligand shown in gray). b) Probabilities of forming the water-mediated hydrogen bonds in BACE1 (blue) and BACE2 (red) as functions of pH. c) Probabilities of deprotonation for the pyrimidinyl nitrogen in solution (green), BACE1 and BACE2 as functions of pH. The pKa’s in solution, BACE1, and BACE2 are 3.7, 4.2, and 6.4, respectively. d) Probabilities of forming the direct hydrogen bond in BACE1 and BACE2 as functions of pH.