A single residue change in the enzyme active site confers resistant to inhibitor (adduct). Structures of apo enzyme and complexed with adduct available. Should I do the mutagenesis on the apo or on the complex after removal of the adduct atoms and relaxing the structure? When I align the apo structure with the complex or the adduct-removed structure the RMSD values are 0.47 and 0.52, respectively.
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