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. 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
ΔG (kcal/mol) −5.8 −6.3 −6.5 −6.6

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

3-fold in vitro (2LMQ) Orientation Tilted N/A Parallel, tilted Perpendicular Tilted
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
ΔG (kcal/mol) −5.9 −6.0 −6.2 −7.3 to −7.0