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Simulation, experiment, and evolution: Understanding nucleation in protein S6 folding
Umeå University, Faculty of Science and Technology, Chemistry.
2004 (English)In: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, ISSN 0027-8424, Vol. 101, no 22, 8354-9 p.Article in journal (Refereed) Published
Abstract [en]

In this study, we explore nucleation and the transition state ensemble of the ribosomal protein S6 using a Monte Carlo (MC) Go model in conjunction with restraints from experiment. The results are analyzed in the context of extensive experimental and evolutionary data. The roles of individual residues in the folding nucleus are identified, and the order of events in the S6 folding mechanism is explored in detail. Interpretation of our results agrees with, and extends the utility of, experiments that shift -values by modulating denaturant concentration and presents strong evidence for the realism of the mechanistic details in our MC Go model and the structural interpretation of experimental -values. We also observe plasticity in the contacts of the hydrophobic core that support the specific nucleus. For S6, which binds to RNA and protein after folding, this plasticity may result from the conformational flexibility required to achieve biological function. These results present a theoretical and conceptual picture that is relevant in understanding the mechanism of nucleation in protein folding.

Place, publisher, year, edition, pages
2004. Vol. 101, no 22, 8354-9 p.
URN: urn:nbn:se:umu:diva-14349DOI: doi:10.1073/pnas.0401672101OAI: diva2:154020
Available from: 2007-05-29 Created: 2007-05-29 Last updated: 2011-01-12Bibliographically approved

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