Fig. 3.
Comparison of experimental and predicted binding poses. Superposition of crystallographic (green) and predicted ligand poses (GIST docking poses in purple; differential non-GIST docking poses for compounds 1 and 2 in orange). 2mFo − DFc omit electron density maps (blue mesh) are shown at 1σ for binding-site ligand and water molecules (red spheres), with hydrogen bonds shown as red dashed lines. Nine compounds are shown (with PDB ID codes): (A) compound 1, 5U60; (B) compound 2, 5U5W; (C) compound 3, 5U5Z; (D) compound 8, 5U61; (E) compound 9, 5U5Y; (F) compound 10, 5UG2; (G) compound 11, 5U5X; (H) compound 12, 5U5U; and (I) compound 14, 5U5V. For clarity, cocrystallized MES for compound 14 is omitted (cf. SI Appendix, Fig. S7).