Fig. 4: Inhibition potency and the binding pose of DQ-18.
From: Deep learning driven de novo drug design based on gastric proton pump structures
a Dose-dependent inhibition of H+,K+-ATPase activity by indicated P-CABs (DQ-06, 07, 18, 19 and SCH28080) as shown in Fig. 2a. Data plotted represent each data point from triplicate of three independent measurement at 12 different concentrations of P-CABs. b EM potential map (mesh) and atomic model of the gastric H+,K+-ATPase complexed with DQ-18 (blue sticks). c Comparison of the binding poses between DQ-06 (green) and DQ-18 (blue). Arrow indicates the displacement of the binding position from DQ-06 to DQ-18 (0.6 Å). d, e Molecular interactions between H+,K+-ATPase and DQ-18 in stick representation as shown in Fig. 3c, d. f A schematic 2D representation of DQ-18 binding pose as shown in Fig. 3g. g, h Clipped cross sections of the DQ-18 binding site as in Fig. 3e, f.
