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Figure S1. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for different binding modes of compounds from (12) on different clusters and 1ONZ (former centroid of the 1PH0 cluster).

Figure S2. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for open loop centroids and 1ONZ (former centroid of the 1PH0 cluster).

Figure S3. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for the closed loop centroids.

Figure S4. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for the nearest centroids with different loop position – 1NL9 (open) and 1Q6M (closed).

Figure S5. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for the nearest centroids with a closed loop (0.49 A).

Table S1. Parameters of PDB files.

Table S2. Average values of PDB file parameters for the clusters.

Table S3. Complete similarity (distance) matrix for centroids (RMSD in Å).

Table S4. Binding Energies (kcal/mol) predicted by AutoDock 4.2 for different binding modes of compounds from (12) on different clusters.

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