FIGURE 16.
The superposition between the docking-predicted binding mode of a high-scoring compound (MMS3) from the benchmark de novo run performed with the IFPCS scoring protocol and the reference crystal binding pose of compound PFO from the structure deposited in the Protein Data Bank with accession code 4TN6. On the left part of the image, the protein kinase CK1δ ATP binding site is reported in teal ribbon, the pose of the compound MMS3 is shown as orange sticks, while the pose of compound PFO is shown in green sticks. On the right part of the image, the chemical structure of the compound MMS3 is reported.