Fig. 5: RNA inhibitor screening in the P-TEFb/Tat/TAR complex system.
From: RNA regulation mechanisms study using physics-informed machine learning
a Schematic representation of the P-TEFb/Tat/TAR system with bound inhibitor. Blue and green denote Cdk9 and Cyclin T1, respectively, which together constitute the P-TEFb complex. Purple represents the Tat protein, while yellow represents the TAR RNA. The zoomed-in view shows the inhibitor bound to the TAR RNA. b The secondary structure of TAR RNA (colored by motif) highlights the loop motifs (indicated by arrows) along with a plot showing the binding probability of their respective inhibitors. c The binding probability of inhibitors to the hairpin loop region of TAR RNA. d The binding probability of inhibitors to the bulge loop region of TAR RNA. e A comparative analysis of backbone root-mean-square deviation (RMSD) for the P-TEFb/Tat/TAR system in both inhibitor-free (P-TEFb/Tat/TAR, blue) and 110FA-bound (P-TEFb/Tat/TAR-L1, green) states.
