Table 2 The Cα distances of Ile116-Leu289′ and angles of Ile116-Phe148-Leu289′.

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

System

Distance

Angle

I116A-289B (Å)

I116B-L289A (Å)

I116A-F148A-L289B (°)

I116B-F148B-L289A (°)

IDH2/R140Q_AGI6780a

22.24

20.37

61.10

56.30

IDH2/R140Q_AGI6780b

22.01 ± 0.96

19.34 ± 0.97

60.77 ± 2.56

54.43 ± 2.98

IDH2/R140Qb

14.62 ± 0.68

17.95 ± 0.85

40.34 ± 2.05

48.66 ± 2.24

IDH2/R140Q_αKGc

12.54

12.54

34.40

34.40

IDH2/R140Q_αKGb

14.04 ± 0.33

14.95 ± 1.07

37.41 ± 1.01

40.56 ± 2.98

IDH2/R140QQ316A_AGI6780b

20.52 ± 0.76

18.24 ± 0.77

55.76 ± 2.28

49.45 ± 2.33

WT_AGI6780b

18.04 ± 0.70

22.75 ± 1.43

49.59 ± 1.81

62.08 ± 3.64

  1. aCrystal structure of IDH2/R140Q_AGI6780 (PDB: 4JA8); bMD simulation systems, the average distances and angles were calculated from the 300–400 ns trajectory; cCrystal structure of IDH2/R140Q_αKG (PDB: 5I95).
Back to article page