Structure-based virtual screening and molecular dynamics of potential inhibitors targeting sodium-bile acid co-transporter of carcinogenic liver fluke Clonorchis sinensis
Fig 3
Taurocholate re-docking into the substrate-binding pocket of NmASBT.
Superposition of taurocholate in the best-re-docking pose (yellow) and crystal structure (blue) (RMSD = 2.0 Å). Hydrogen bonds between the residues of NmASBT binding pocket and taurocholate in both the crystal (blue; Lys13 and Asn295) and the best-re-docked (yellow; Thr112 and His294) complex structures are shown as yellow dotted lines, and NmASBT interacting residues (green) are depicted as sticks. The known hydrogen bonds are marked in red asterisks.