Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement
Fig 1
Visualization of the seven metastable macrostates obtained from MSM of apo hAgo2.
(A) Distribution of the PAZ-PIWI loops center-of-mass (c.o.m.) distances for each macrostate. A large distance implies an open conformation. The equilibrium population of each macrostate is presented. (B) Projections of the open and partially open states onto PAZ-PIWI loops c.o.m. distance and the major PIWI loop angle (see S3 Fig for the angle definition). The green cross corresponds to the binary partially open crystal structure (missing residues modeled). (C) Representative structures of closed, partially open and open states. Enlarged view of the inter-domain region between PAZ (red) and PIWI (green) of each structure is presented in the inset panel (see representative structure for each macrostate in S4 Fig).