Structure-based virtual screening and molecular dynamics of potential inhibitors targeting sodium-bile acid co-transporter of carcinogenic liver fluke Clonorchis sinensis
Fig 2
Conformation changes of CsSBAT accompanied with transport of Na+ and taurocholate (TCH).
Both OF-CsSBAT (A) and IF-CsSBAT (B) are colored in tan. OF-YfASBT (A) is colored in pink and IF-NmASBT (B) in blue. ASBTs presenting identical conformation are superposed. Tunnel leading to the TCH-binding site is visualized in yellow eclipse. Residues forming TCH-binding cavity are depicted as green spheres in CsSBAT. Other residues participating in TCH-binding site are provided at each side. Na+ ions are in purple circle (Na1 and Na2). Taurocholate (TCH) is depicted as maroon pentagon.