Protein-Protein Docking with Dynamic Residue Protonation States
Figure 2
Docking predictions for xylanase – TAXI-IA complex.
Docking plots generated by (A) RosettaDock, and (B) pHDock at pH 4.6. Grey, orange, and red points represent incorrect, acceptable-, and medium- quality predictions, respectively. Discrimination scores are shown in the bottom right corner of the plots. (C) Interface of the top-scoring pHDock prediction (medium accuracy) superimposed on the crystal complex (grey) (2B42 [32]). Predicted orientation of the TAXI-IA inhibitor and xylanase, cyan and green, respectively; critical His-374 residue from TAXI-IA, spheres; xylanase active site and other critical binding site residues, sticks.