Fig. 4: Docking analysis of ERO1A inhibition. | Cell Death & Disease

Fig. 4: Docking analysis of ERO1A inhibition.

From: Small molecule-mediated inhibition of the oxidoreductase ERO1A restrains aggressive breast cancer by impairing VEGF and PD-L1 in the tumor microenvironment

Fig. 4

A Predicted conformation of EN460 at the FAD binding pocket. EN460 (green carbon atoms) and the interacting amino acids (grey carbon atoms) are reported in a ball & stick representation. The crystallographic pose of FAD (thin magenta lines) is reported for comparison. The structure of ERO1 is reported in grey ribbons. The green mesh highlights the boundaries of the pocket. B Conformation of the substituted phenyl ring in the predicted bound conformation of EN460 C) in the energy minimum in water of EN460, D) in I1 and E) in I2.

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