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. 2023 Apr 28;39(5):btad275. doi: 10.1093/bioinformatics/btad275

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© The Author(s) 2023. Published by Oxford University Press.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 3. — The three allosteric pockets are predicted as top-ranked pockets with APOP for ABL kinase (pockets shown in yellow). Three ABL kinase crystal structures are shown that are in complexes with: (a) imatinib (PDB ID: 2HYY) where the known allosteric ligand-binding pocket is predicted as rank 1 and rank 2 pocket by APOP among the total of 14 pockets in the structure, (b) the inhibitor PHA-739358 (PDB ID: 2V7A) where known allosteric ligand-binding pocket is predicted as rank 1 pocket by APOP from among the total of 15 pockets in the structure, (c) imatinib and GNF-2 (PDB ID: 3K5V) where the three known allosteric ligand-binding pockets are predicted as the ranked 1, 2, and 3 pockets by APOP among the total of 14 pockets in the structure.