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. 2014 Dec 24;9:241–272. doi: 10.2147/DDDT.S71106

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© 2015 Zhang et al. This work is published by Dove Medical Press Limited, and licensed under Creative Commons Attribution – Non Commercial (unported, v3.0) License

The full terms of the License are available at http://creativecommons.org/licenses/by-nc/3.0/. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed.

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Molecular interactions between melatonin and the active site of human BACE1 structures.

Notes: (A) Melatonin binds to the active site of 2OHU via hydrogen bond formation with Phe108 and Thr232; (B) melatonin binds to the active site of 2P4J via hydrogen bond formation with Gly230 and Thr232; (C) melatonin binds to the active site of 2VKM via hydrogen bond formation with Asp32, Thr72, and Gly230, and π-π stacking with Tyr71; (D) melatonin binds to the active site of 3DV5 via hydrogen bond formation with Asp32 and Gly230; (E) melatonin binds to the active site of 3U6A via hydrogen bond formation with Gly11, Ser229, and Arg307; and (F) melatonin binds to the active site of 4FRS via hydrogen bond formation with Asp93, Gly95, and Tyr259. The Discovery Studio 3.1 program (Accelrys Inc., San Diego, CA, USA) was used to dock caffeine into the active site of human BACE1 structures.

Abbreviation: BACE, β-site amyloid precursor protein cleaving enzyme.

Molecular interactions between melatonin and the active site of human BACE1 structures.

Notes: (A) Melatonin binds to the active site of 2OHU via hydrogen bond formation with Phe108 and Thr232; (B) melatonin binds to the active site of 2P4J via hydrogen bond formation with Gly230 and Thr232; (C) melatonin binds to the active site of 2VKM via hydrogen bond formation with Asp32, Thr72, and Gly230, and π-π stacking with Tyr71; (D) melatonin binds to the active site of 3DV5 via hydrogen bond formation with Asp32 and Gly230; (E) melatonin binds to the active site of 3U6A via hydrogen bond formation with Gly11, Ser229, and Arg307; and (F) melatonin binds to the active site of 4FRS via hydrogen bond formation with Asp93, Gly95, and Tyr259. The Discovery Studio 3.1 program (Accelrys Inc., San Diego, CA, USA) was used to dock caffeine into the active site of human BACE1 structures.

Abbreviation: BACE, β-site amyloid precursor protein cleaving enzyme.