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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 1: Structures of BACE1 and BACE2 and their binding interactions with the Eli Lilly inhibitor LY2811376.

Figure 1:

a) Cartoon representations of BACE1 (PDB ID 1SGZ10) and BACE2 (PDB ID 3ZKQ11). The flap is shown in red; the catalytic dyad and the S3 pocket residues are rendered as orange and green surfaces, respectively. b) A two-dimensional view of the Eli Lilly compound LY2811376 associated with BACE1 (PDB ID 4YBI12). Residues in the S1, S1′, S2 and S3 subpockets are indicated. The hydrogen bonding interactions with the dyad carboxylate groups are shown. The titratable pyrimidinyl nitrogen is circled.