Figure 2.

Four models of NBDO active site used in this study: model 1 (a) comprising only first-shell iron ligands and a substrate; model 2 (b) additionally including Asn258 residue; model 3 (c) and model 4 (d) constructed by adding a water molecule and Asn199 residue, respectively. Atoms marked with an asterisk were frozen according to the nitrobenzene dioxygenase crystal structure¹ during all calculations.