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Chemical feature-based pharmacophore features of the most frequently occurring interactions and binding modes of (a) novobiocin (yellow) and (b) compound 2 derived from 20 ns MD simulations with the Hsp90β C-terminal domain (5FWK). For clarity, only amino acids interacting with the respective ligands are shown. A hydrophobic feature is shown as yellow sphere, H-bond donor as green arrow and H-bond acceptor as red arrow, indicating a defined direction for H-bonding.
