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. 2020 Mar 2;9:e53779. doi: 10.7554/eLife.53779

Figure 1. Predicted binding modes of selected known MT ligands.

(a) 5-HEAT and (b) S-26131 docked into MT1_Opt model; whereas (c) IIK-7 and (d) 4P-PDOT docked into MT2_Opt model. (e) ROC plots for MT receptor crystal structures and optimized models.

Figure 1.

Figure 1—figure supplement 1. Chemical structures of known (a) MT1-selective and (b) MT2-selective ligands, used in the benchmark.

Figure 1—figure supplement 1.

Figure 1—figure supplement 2. MT1 crystal structure in complex with 2-PMT (PDB id: 6ME3) displaying mutated residues near orthosteric ligand binding pocket.

Figure 1—figure supplement 2.

Side chain heavy atoms displayed as stick representation in purple color for residues G3.29104A (in MT1 receptor) and W6.48251/264F (in MT1/MT2 receptors, respectively).