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. 2020 Nov 24;33(8):108428. doi: 10.1016/j.celrep.2020.108428

Figure 2.

Figure 2

The DDM Pocket as a Template for In Silico Drug Screening

(A) Location of the docking box with respect to the coordinates of DDM (green sticks), and the predicted AutoSite ligand binding site (black mesh); residues delimiting the box are shown as teal spheres.

(B) Experimental coordinates of GO35 (yellow sticks) and DDM (green sticks) in the binding site (residues within 5 Å from any GO35 atoms as orange spheres; I519, P522, and A541 omitted for sake of clarity).

(C) Experimental (yellow sticks) and docking predicted (cyan sticks) coordinates of GO35 in the binding site (residues within 5 Å from any GO35 atoms as orange spheres; I519, P522, and A541 omitted for sake of clarity).

See also Figures S2 and S7 and Table S1.