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- W914655501 endingPage "e1004404" @default.
- W914655501 startingPage "e1004404" @default.
- W914655501 abstract "Argonaute (Ago) proteins and microRNAs (miRNAs) are central components in RNA interference, which is a key cellular mechanism for sequence-specific gene silencing. Despite intensive studies, molecular mechanisms of how Ago recognizes miRNA remain largely elusive. In this study, we propose a two-step mechanism for this molecular recognition: selective binding followed by structural re-arrangement. Our model is based on the results of a combination of Markov State Models (MSMs), large-scale protein-RNA docking, and molecular dynamics (MD) simulations. Using MSMs, we identify an open state of apo human Ago-2 in fast equilibrium with partially open and closed states. Conformations in this open state are distinguished by their largely exposed binding grooves that can geometrically accommodate miRNA as indicated in our protein-RNA docking studies. miRNA may then selectively bind to these open conformations. Upon the initial binding, the complex may perform further structural re-arrangement as shown in our MD simulations and eventually reach the stable binary complex structure. Our results provide novel insights in Ago-miRNA recognition mechanisms and our methodology holds great potential to be widely applied in the studies of other important molecular recognition systems." @default.
- W914655501 created "2016-06-24" @default.
- W914655501 creator A5009607229 @default.
- W914655501 creator A5034909064 @default.
- W914655501 creator A5058993999 @default.
- W914655501 creator A5066822010 @default.
- W914655501 creator A5078833726 @default.
- W914655501 creator A5083071253 @default.
- W914655501 date "2015-07-16" @default.
- W914655501 modified "2023-10-16" @default.
- W914655501 title "Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement" @default.
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