Induced Fit Docking into a SERT Homology Model

The human serotonin transporter (hSERT), embedded in the presynaptic membrane, is responsible for the reuptake of serotonin from the synaptic cleft, thus terminating neurotransmission. The structure of the SERT has not yet been resolved by experimental means. Determining hypothese for binding modes between ligands and the binding site of a protein with no available high-resolution structural data can be realized by creating a protein homology model, which further can be used as basis for ligand-protein docking experiments. Recently, an efficient docking method taking into account flexibility both of ligand and target, called Induced Fit Docking, has been introduced. Within this study we compare the results obtained with induced fit docking with those which have been obtained recently by applying a statistical approach [1].