Structures, predicted binding sites and docked poses of the identified modifiers.

<p>(A) Structural formulas of the identified modifiers. (B) The locations of six potential allosteric sites on cathepsin K targeted in this study. Binding sites for each modifier marked. For reference, the location of the active site is marked by an arrow. (C) Binding poses of identified binders at their target sites on cathepsin K. In both panels, the receptor is shown in surface representation and colored according to the electrostatic potential (the colorbar is shown in the inset in panel A and is given in dimensionless units calculated by APBS) and the compounds are shown as sticks. The shown binding poses were calculated with AutoDock. Images was created with PyMOL (Schrödinger, Inc., Portland, OR, USA). Abbreviation: CPD – compound.