Homology models of wild-type and variants of 2NTDO were generated by submitting the corresponding sequences as α 3 β 3 hetero-hexamer to AlphaFold-Multimer 109 while keeping the number of multimer predictions per model to 1. The model structures obtained were aligned to the crystal structure of NDBO (PDB ID: 2BMQ) using PyMOL (v 2.5.2, Schrödinger Inc.). After including hetero atoms, modeled structures were refined applying the Rosetta FastRelax protocol to resolve potential clashes. The model structures of wt 2NTDO is shown exemplary in Figure . All homology model structures were predicted with high confidence and overall template modeling scores (ipTM and pTM scores > 0.94). The homology models of variants closely resemble the wt 2NTDO with all-atom root mean square deviations (RMSD) between 0.35 and 0.95 Å (Table ).