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The Structural Basis of ATP as an Allosteric Modulator

Figure 3

Comparison of conformational preferences of allosteric and substrate ATP molecules.

The landscapes with the reaction coordinates of distance (defined by the distance from the Pγ atom to the centroid of adenine moiety) and angle (defined by the centroids of triphosphate, ribose and adenine moieties) were plotted on ATP conformations from the MD trajectory. The compact and extended structures of ATP correspond to the two major conformation regions. The bound ATP molecules in the allosteric and substrate datasets were mapped to the MD-generated ATP conformations.

Figure 3