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Identifying Weak Interdomain Interactions That Stabilize The Supertertiary Structure Of The N-Terminal Tandem Pdz Domains Of Psd-95, Inna S. Yanez Orozco, Frank A. Mindlin, Junyan Ma, Bo Wang, Brie Levesque, Matheu Spencer, Soheila Rezaei Adariani, George Hamilton, Feng Ding, Mark E. Bowen, Hugo Sanabria
Identifying Weak Interdomain Interactions That Stabilize The Supertertiary Structure Of The N-Terminal Tandem Pdz Domains Of Psd-95, Inna S. Yanez Orozco, Frank A. Mindlin, Junyan Ma, Bo Wang, Brie Levesque, Matheu Spencer, Soheila Rezaei Adariani, George Hamilton, Feng Ding, Mark E. Bowen, Hugo Sanabria
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Previous studies of the N-terminal PDZ tandem from PSD-95 produced divergent models and failed to identify interdomain contacts stabilizing the structure. We used ensemble and single-molecule FRET along with replica-exchange molecular dynamics to fully characterize the energy landscape. Simulations and experiments identified two conformations: an open-like conformation with a small contact interface stabilized by salt bridges, and a closed-like conformation with a larger contact interface stabilized by surface-exposed hydrophobic residues. Both interfaces were confirmed experimentally. Proximity of interdomain contacts to the binding pockets may explain the observed coupling between conformation and binding. The low-energy barrier between conformations allows submillisecond dynamics, …