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. Author manuscript; available in PMC: 2012 Mar 16.
Published in final edited form as: J Am Chem Soc. 2011 Feb 22;133(10):3390–3400. doi: 10.1021/ja1072178

Figure 5.

Figure 5

(a, b) The final MD structure of Cu2+ bound Aβ(1–40) fibril viewed from (a) one of the N-terminal sides and (b) the fibril axis after three thermal annealing cycles. In the initial structures, Cu2+ were bound to Nε of His-14 via non-covalent interactions. Blue and red arrows indicate β-sheet regions in residue 16–24 (red) and residue 30–39 (blue) of Aβ. The MD structure show that Cu2+ (yellow) are bound to His-14 (green), Glu-3, 11 (pink), Asp-1 (purple), Gln-15(blue), and Val-40 (red) after the thermal cycles. The radius of the yellow sphere is ~2 Å from the Cu2+ ion.