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. 2020 Nov 17;11(7):1947–1964. doi: 10.1016/j.apsb.2020.11.004

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© 2021 Chinese Pharmaceutical Association and Institute of Materia Medica, Chinese Academy of Medical Sciences. Production and hosting by Elsevier B.V.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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Homology modeling and binding site prediction of hANO1 protein. (A) Dimer hANO1 homology modeling protein; the colors of left ANO1 monomer represent sequence similarity to the mANO1: dark blue, identical; cyan, similar; red, different; the color of the right monomer represents the hANO1 transmembrane helix: red, α1: E326‒D361; orange, α2: A408‒T441; yellow, α3: Y516‒M544; green, α4: T563‒E594; cyan, α5: K600‒K626; dark blue: α6: L657‒L693; purple, α7: T726‒T740; pink, α8: T752‒T770; plum, α9: R779‒F807; grey, α10: N875‒W910; black, α11: D918‒R936. The circles mean the potent ligand binding site predicted by SiteMap software. (B) The results of SiteMap prediction, the yellow surface represents hydrophobic volume. (C) and (D) Docking poses superposition of ANO1 inhibitors to site 1 (C) and site 2 (D).