Fig. 4

Interaction differences between RocA and docked RBF98. A Interaction environments for RocA and RBF98. The above two panels show stick representations of the interactions made between RocA and RBF98 and their surrounding environments. Green, transparent ovals are used to two-dimensionally represent possible π-π stacking interactions between the ligands and surrounding residues. Dashed lines between the ligands and surrounding residues are used to indicate hydrogen bonding, where the color indicates the donor/acceptor character of the ligand atom (blue = donor; red = acceptor). B Summary of results from secondary screening of RBF98 analogues, purchased from MolPort. Boxes surrounding different moieties of RBF98 correspond by color to the larger boxes containing functional groups that were sampled as part of this secondary screen in different combinations