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. 2022 Jul 7;9:909499. doi: 10.3389/fmolb.2022.909499

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Copyright © 2022 Pavan, Menin, Bassani, Sturlese and Moro.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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The superposition between the docking-predicted binding mode of a high-scoring compound (MMS1) from the benchmark de novo run performed with the IFP_CS 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 MMS1 is shown as orange sticks, while the pose of compound PFO is shown as green sticks. On the right part of the image, the chemical structure of the compound MMS1 is reported.