Figure 5
Tetrahymena thermophila-BIL2. (A) Cartoon representation of the cluster centroid (orange), 6Y75-MD snapshot (dark-grey) and 6TMM-MD snapshot ; (B) Root Mean Square Fluctuation (RMSF) analysis shows H48 rigidity for both the cluster (orange) and the experimental structures (6Y75 in dark grey; 6TMM in light-gray). The H125 flexibility is lower for cluster-1 compare to 6Y75 and 6TMM; (C). Principal Component Analysis for cluster-1 and MD simulations highlighted the protein internal movement showing a cluster-1 (orange) flexibility comparable to both 6Y75-MD (dark-gray) and 6TMM-MD (light gray); (D) Graphical representation of the H48 and H125 orientations for cluster-1 (orange); 6Y75-MD (dark-grey) and Google Colab predictions (red); (E) distance/angle correlation analysis of cluster-1 (orange) overlap with the conformational space explored by both the Zn-bounded 6Y75-MD and apo 6TMM-MD conformation respectively. AlphaFold2 prediction from EMBLDB was not public available. AlphaFold2 prediction from EMBLDB (red star) and Google Colab (red spheres) are also reported. The Zn-bounded and apo Tetrahymena thermophila-BIL2 conformations are specified with a black dot. The images were generated using 3D protein imaging webserver (https://3dproteinimaging.com/protein-imager/).
