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Representative Aβ-tanshinone binding complexes derived from the most populated clusters. (A) TS1 compounds preferentially bind to (A1) I31-M35 β-sheet groove, (A2) F4-H6 sites, (A3) U turn region around N27, (A4) the lateral side of M35, and (A5) M35-V39 sites. (B) TS2 has the same populated binding sites (B1–B5) as TS1. Two additional binding sites were identified at (B6) Y10 residues and (B7) F20 residues.
