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Superimpositions of CypD crystal structures in complex with published CypD inhibitor 2 (magenta, PDB-ID: 4J5B) and fragment hits 3 (orange, PDB-ID: 6R9S) and 4 (cyan, PDB-ID: 6R9U) indicated identical binding positions of the aniline rings in the S2 pocket. The annulated rings of 3 and 4 bind in a lipophilic sub pocket, which becomes accessible by side chain movement of Arg124.
