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A. Lowest energy docked conformation of diadzein (shown in green) inside hemoglobin. B. MD average structure of HbA-daidzein complex starting from the lowest energy docked complex obtained from MD simulation. Two α and β subunits are colored pink and dark green respectively. Trp-37 and daidzein are rendered as sticks and colored as orange and light green respectively in B. Porphyrine rings are represented as blue sticks.
