Table 3 The binding free energy (MM/GBSA) of AGI-6780 with different IDH2 systems.

From: Allosteric inhibitor remotely modulates the conformation of the orthestric pockets in mutant IDH2/R140Q

Systems

IDH2/R140Q_AGI-6780

IDH2/R140QQ316A_AGI-6780

IDH2/WT_AGI-6780

MM/GBSA (kcal/mol)

−62.37 ± 3.07

−47.08 ± 2.75

−62.25 ± 3.26

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