Figure 3 | Scientific Reports

Figure 3

From: Synergism of ursolic acid derivative US597 with 2-deoxy-D-glucose to preferentially induce tumor cell death by dual-targeting of apoptosis and glycolysis

Figure 3

The binding simulation between hexokinase and 2-DG, 4C, 6C and 8C of the UA derivatives.

a, 2-DG binds with amino acid residues Glu 331, Lys 296 and Gly 295 of hexokinase via hydrophobic interaction and binds with Thr 332 via hydrogen bonds; b, 4C binds with amino acid residue Lys 296 as 2-DG binds to one of the four residues of hexokinase; c, the docking and binding between 6C of UA-4 or UA-8 and hexokinase are the same as those between 2-DG and hexokinase. Furthermore, 6C can bind the amino acid residues Phe 330, Glu 300 and Thr 228 via hydrogen bond, the reaction that could not be simulated between 2-DG and hexokinase. d, 8C binds with amino acid residues Thr 332, Gly 295 and Lys 296 via hydrophobic interaction.

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