The Active Site of Glutathione Reductase: An Example of Near Transition‐State Structures

Interactions in the active site of glutathione reductase were calculated at the MNDO level (PM3 parametrization). The reaction partners were found to be arranged in an ideal geometry for hydride transfer from NADPH to FAD and for nucleophilic opening of the protein disulfide bridge by FADH ⊖ . The X‐ray structure analysis alone would have been insufficient for such an interpretation.