Fig. 1. (A) Surface representation of the PPIAse domain coloured by residue conservation across human Cyp A–D isoforms. The location of Abu, Pro and 3 o'clock pockets are highlighted and compound 1 is shown in coloured sticks. (B) Distribution of distances between urea nitrogen atoms in 1 and Asn102 backbone oxygen observed in MD simulations. (C) Interactions of 1 with CypA residues in a canonical type-I binding mode. (D) Hypothesized type-II binding mode for alkylated urea variants of 1.
