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Table 2 The calculated binding free energy of NADPHs with IDH2/R140Q in different complexes

From: Identification of a selective inhibitor of IDH2/R140Q enzyme that induces cellular differentiation in leukemia cells

NADPH

Binding free energy (kcal/mol)

IDH2/R140Q_CP-17

IDH2/R140Q_α-KG

NADPHA

−753.79

− 1418.89

NADPHB

−830.36

− 1382.28