Fig. 3.

X-ray and MD-simulated structures of A. fumigatus and human CN-complex. a Conformational rotation of FKBP12 about the FK506-binding pocket comparing the X-ray characterized and MD characterized CnA (red)/CnB(blue)–FKBP12 [olive (X-ray) and green (MD simulated)]–FK506 complex. b Conformational rotation of FKBP12 about the FK506-binding pocket comparing the MD characterized A. fumigatus complex and the MD characterized human CnA (red)/CnB(blue)–FKBP12 [green (A. fumigatus) and yellow (human)]–FK506 complex. Rotation in a and b are depicted by dashed arrow lines color coded based on the FKBP12 coloring in each panel. c Growth of the A. fumigatus strain expressing codon-optimized hFKBP12 in the absence and presence of FK506 for 5 days at 37 °C. d Microscopic localization hFKBP12-GFP in A. fumigatus in the absence or presence of FK506. Arrows show nuclear localization of hFKBP12. Arrowheads indicate the binding of hFKBP12 to CN at the hyphal septum. e Center of mass (COM) distances between different chains convey the stability of the complexes over the last 100 ns; top—CnA to FKBP12, middle—CnA to FK506, and bottom—FKBP12 to FK506. See also Supplementary Figs. 4 and 5