Fig. 3: Superimposition of the equilibrated binding conformations of rGQDs–AKR (AKR in cyan cartoon) and the crystal structure of AKR (PDB ID: 6KIK. AKR in grey cartoon).

a–d The equilibrated overall binding complexes of rGQD-1/rGQD-2/rGQD-3/rGQD-4–AKR, respectively, with the intermolecular interactions shown in the enlarged illustrations. The cation−π and anion−π interactions between rGQDs and the surrounding residues are indicated by pink dotted lines. The NADPH binding domains are highlighted with brown and purple colors, with the purple regions indicating the locations of the nicotinamide group.