. Author manuscript; available in PMC: 2022 Feb 18.

Published in final edited form as: J Am Chem Soc. 2022 Jan 11;144(3):1416–1430. doi: 10.1021/jacs.1c12056

Table 1.

Docking results of flutemetamol to Aβ40 fibrils.

Polymorph (PDB code)	Properties	Site 1 V12, H14	Site 2 H14, K16	Site 3 V18	Site 4 F20	Site 5 V39, V40
2-fold in vitro (6TI5)	Orientation	Tilted	Tilted	Parallel	Perpendicular	N/A
2-fold in vitro (6TI5)	ΔG (kcal/mol)	−5.8	−6.3	−6.5	−6.6

2-fold AD brain (6SHS)	Orientation	Perpendicular	Parallel	N/A	Tilted	Parallel
2-fold AD brain (6SHS)	ΔG (kcal/mol)	−6.1	−6.9		−7.0	−5.9

3-fold in vitro (2LMQ)	Orientation	Tilted	N/A	Parallel, tilted	Perpendicular	Tilted
3-fold in vitro (2LMQ)	ΔG (kcal/mol)	−6.5		−7.6 to −6.4	−7.8	−6.7

3-fold brain-seeded in vitro (2M4J)	Orientation	Tilted	Tilted	Parallel, perpendicular	N/A	Tilted
3-fold brain-seeded in vitro (2M4J)	ΔG (kcal/mol)	−5.9	−6.0	−6.2		−7.3 to −7.0