Figure 2 | Scientific Reports

Figure 2

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

Figure 2

Molecular dynamics (MD) simulations of IDH2/R140Q_αKG and IDH2/R140Q_AGI-6780 systems. (A) Evolution of RMSDs during 400 ns MD simulation. (B) The active site entrance of IDH2/R140Q. The residues of I116, F148 and L289 are colored purple and cyan respectively in the structures of IDH2/R140Q_αKG (green) and IDH2/R140Q_AGI-6780 (yellow). (C) Evolution of the Cα distances of Ile116-Leu289′ and angles of Ile116-Phe148-Leu289′ in monomer A and B during MD simulation. D and E represent the probability distributions of Cα distances of Ile116-Leu289′ and angles of Ile116-Phe148-Leu289′. F and G represent the surface maps around the catalytic center of IDH2/R140Q_αKG and IDH2/R140Q_AGI-6780 respectively.

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