CaverDock analyses 112 were carried out with the obtained structural models obtained using the CaverDock Web Interface 113 by selecting the catalytic iron from the protein chain C (see Figure ) as starting point for tunnel identification and using a minimum probing radius of 0.6 Å while keeping default parameters otherwise (i.e., shell depth of 4, shell radius of 3, clustering threshold of 3.5, a maximal distance of 3, and desired radius of 5). Tunnels for nitroaromatic substrate transport analyses were selected as the highest-priority tunnels according to the likelihood ranking of CaverDock. For O 2 transport analyses, tunnels were selected based on close proximity to the substrate tunnel, and a high CaverDock priority score. Ligand transport analyses were carried out with CaverDock 112 by applying default parameters, namely discretization delta ( Å) of 0.3 and calculating lower-bound trajectories only.