Fig. 5
Predicted binding poses of ChEMBL245377 and CSF1R structures. (A) The superimposed complex structures of ChEMBL245377 and CSF1R. The crystal structure of CSF1R (PDB ID:3KRJ), standard AF2 predicted structure, and MSM model (DFGout-BBAminus, with TT sets) are represented as ribbon diagrams colored as gold, pink, and orange, respectively, while the predicted docking poses of the compound are represented as sticks. (B, C). Focused binding sites and docking poses of ChEMBL245377. The compound is ranked 10th by ensemble docking (B) and 167th in docking for the standard AF2 predicted structure (C).
