To further investigate the spatial characteristics of the compound binding properties, the protein-compound interaction was analyzed. The associated binding pocket appeared shallow and open in shape. Hydrophobic (Phe9, Thr13 and Tyr27) and electronegative (Asp14 and Glu23) regions were found in the center and wall of the pocket, respectively (Figure 7C,D). One-half of the fused indole and carbazole ring of STU was inserted in the pocket, whereas the rest of the compound was located in the shallow groove. Although no typical hydrogen bonds were identified, STU can tightly bind to CsTegu20.6, resulting in a docking energy of −7.23 kcal/mol (Figure 7B and Table S1). STU, a well-known protein kinase inhibitor, has previously been proposed as an effective drug for protozoan parasites . Its analogues also showed strong inhibitory effects against a number of infectious agents, including antibacterial and immunosuppressive activities . These studies, therefore, provide speculative justification that STU might exhibit the potential to become a leading putative anti-clonorchiasis compound.