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. Author manuscript; available in PMC: 2021 Jun 16.
Published in final edited form as: J Comput Aided Mol Des. 2019 Nov 28;34(2):163–177. doi: 10.1007/s10822-019-00249-1

Table 1.

Co-crystallized PDB structures used as references to guide our similarity-based docking protocol. Structures of the reference ligands are shown in Fig. S2.

Reference structure Target ligand
2P83 BACE_20
2QZL BACE_20
2VIE BACE_20
3DV1 BACE_19
3DV5 BACE_2, BACE_3, BACE_4, BACE_5, BACE_11
3K5C BACE_12, BACE_13, BACE_14, BACE_15, BACE_16, BACE_17
4DPF BACE_6, BACE_8, BACE_9, BACE_10
4DPI BACE_1, BACE_7, BACE_9, BACE_10, BACE_18
4GMI BACE 1, BACE 9, BACE 10, BACE 18