Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement
Fig 5
Mutations in the binding pocket for miRNA(5') show different effects on hAgo2-miRNA binding.
(A) miRNA(5’)-hAgo2 distance is defined as the minimum distance between U1 of miRNA and its binding pocket in hAgo2 (K533, Q545, K566, K570 and R812). The increase of the distance is an indicator of the weaker hAgo2-miRNA interactions. (B) Time traces of miRNA(5’)-hAgo2 distance in wild type (WT) hAgo2 (blue), the Y529A mutant (green) and the Y529E mutant (red). Error bars were computed from five independent MD simulations.