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Identification of Novel Smoothened Ligands Using Structure-Based Docking

Fig 7

Binding poses and inhibition of vismodegib-resistant Smo by 45b.

(A) Side view of the complex of Smo structure (represented as purple surface, TM6 was cut) with LY2940680 in the orthosteric site (represented as light pink sticks). (B)-(F) Predicted binding modes against the Smo WT of compounds 3, 6, 44, 244 and 45b, respectively. LY2940680 is represented as light pink wires, the compounds as green sticks, hydrogen bonds as black dashed lines and important residues as sticks. (G) Compound 45b inhibits Smo wt and mouse D477H mutant (equivalent to human D473H) in a dose-dependent manner. n = 3, combined experiments, error bars: standard deviation. C3H10T1/2 cells were transduced with retrovirus for the overexpression of Smo wt or Smo D477H. (H) Predicted binding modes of compound 45b against a model of D473H Smo.

Fig 7