2.2.1. Inter-Monomer Hydrogen Bonding

During the simulations, eight unique inter-monomer hydrogen bonds were observed in the dimer bound to NADP/H involving residues of Nt, β1, α5/α6, α6, and α7. The crystal structure also has seven unique hydrogen bonds between monomers, involving the residue pairs Leu1-Tyr238/Asp239 (Nt- α7), Asn3-Lys16 (Nt- β1), Phe4-Phe14 (β1- β1), Asn5-Arg11 (β1- β1), Leu6-Ile12 (β1- β1), Asp209-Asn243 (α5/α6- α7), and Lys211-Glu226/ Asp227/Asn243 (α6- α6, α7). During the simulations, these hydrogen bonds were also observed in YqhD bound to NADP/H involving the residue pairs: Leu1-Tyr238 (Nt- α7), Asn3-Lys16 (β1- β1), Phe4-Phe14 (β1- β1), Asn5-Arg11 (β1- β1), Leu6-Ile12 (β1- β1), Asp209-Asn243 (α5/α6- α7), Lys211-Asp227/Asn243 (α6- α6/α7), and Arg215-Glu226 (α6- α6). NADP/H binding results in a dimer conformation that is less compact than the

crystal structure with a slightly higher Rg value, but it maintains the hydrogen bonds observed in the crystal structure.
