*4.1. Starting Coordinates*

The crystal structure of YqhD (PDB ID: 1OJ7, 2.0 Å resolution) [7] was used to extract the starting coordinates for setting up MD simulations. The starting coordinates include a dimer (crystallographic monomers A and D, shown in Figure 1a) with bound Zn2+ , modified NADP cofactor as NADPH(OH)<sup>2</sup> due to oxidative stress, and crystallographic waters. In the crystal structure, only one monomer (D) of the YqhD homodimer has Zn2+ in the active site. Herein, monomer D is used to model the starting structure of YqhD homodimer with bound Zn2+ and NADPH(OH)<sup>2</sup> cofactor using PyMOL molecular graphics system [33]. Monomer D was duplicated and superimposed onto monomer A using the root mean square deviation (RMSD) minimization criteria of PyMOL to generate a homodimer structure with two bound Zn2+ ions for MD simulations.
