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. 2015 Mar 27;3:41. doi: 10.3389/fbioe.2015.00041

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Copyright © 2015 Rasch, Theuerkorn, Ünal, Heinsohn, Tran, Fischer, Weiwad and Steinert.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Structural alignment of Mip to known PPIase-inhibitor complexes. Shown are the structural overlays of the surface model of Mip (1FD9, green) with (A) the PvFKBP35-SAR-complex (4MVG, red) and (B) the BpML1- cycloheximide N-ethylethanoate complex (2KO7, red). The ligands are shown as sticks. The overlay in (A) suggests that Mip and PvFKBP35 are topologically more similar in the hydrophobic cleft, where SAR docks. Accordingly, a comparable binding mode of MT_30.32 or MT_30.51 to Mip via their adamantyl moiety can be assumed. The overlay in (B) reveals substantial topological differences between Mip and BpML1 in the loop region and the vicinity of the hydrophobic cleft that are reported to interact with cycloheximide N-ethylethanoate. Hence, the cycloheximide portions of MT_30.32 and MT_30.51 most probably bind in a different mode to Mip. The structural alignments were performed using PyMOL Molecular Graphics System, Version 1.5.0.4 Schrödinger, LLC.