Fig. 6. CAVER analysis of the crystal structure-based homology models of the wild-type and selected loop variants from two different perspectives.

The variants listed in Supplementary Table 9 were subject for homology modeling with subsequent MD refinement and 6 ps of MD simulations. The MD simulations were also performed on the crystal structure of the wild-type (PDB entry: 1WQL). The resulting energy minimized structures were analyzed with the CAVER plugin for PyMOL with a probe radius of 1.2 Å and iron as starting point. Loop 1 (green cartoon), loop 2 (purple), and the iron (orange sphere) are shown, as well as the resulting tunnels (tunnel 1 in blue, tunnel 2 in green, tunnel 3 in red).