Fig. 2

Intrinsic mobility of the KDM6A catalytic domain and the essential dynamic motions. a Linear RMSF plot of the KDM6A catalytic domain during MD simulation. The protein regions of greater than 1.0 Å displacements (fluctuations) are indicated by a red dotted line. The secondary structure elements and the domain structures are shown above. b Dynamic fluctuations (RMSF) of each residue during MD simulation are also plotted on the molecular structure surface, which is in good agreement of the temperature factor plot of its crystal structure (c). They are color-coded according the ranges indicated by the horizontal bar at the bottom of each panel. (d) Porcupine plot of trajectories representing the essential dynamic in each principal component during MD simulation. The length of cone represents the motion magnitude and the pointing of the arrow indicates the direction. The catalytic core jumonji domain movements mostly involve PC1 and PC2 while the substrate binding dynamics involve all three main PCs. This plot shows only the enzyme movement