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- W2912684999 abstract "Iron is an important resource for metabolism, but is not always readily available inside organisms. The pathogen Staphylococcus aureus obtains iron from its host by removing heme from hemoglobin through the iron-regulated surface determinate (Isd) pathway. While the structure of the protein responsible for heme extraction (IsdH) has been resolved, the underlying mechanism of heme transfer is unknown. Previous NMR and molecular dynamic (MD) studies have revealed the second NEAT domain (N2) is mobile compared to the remainder of the protein--suggesting a conformational selection mechanism in binding to hemoglobin. Here, we used MD and the goal-oriented enhanced sampling method FAST (fluctuation amplification of specific traits) algorithm to model this motion and used the results to construct a Markov state model to predict metastable configurations prior to binding. We refine our predictions with SAXS and PRE-NMR experiments using an ensemble-based Bayesian fitting algorithm. In using this approach, we are able to rigorously combine the results of computational and experimental studies to identify pathways between stable configurations and predict their timescales. This work lays the foundation for future work on mutations targeting N2 motions that link these motions to extraction and provide insights to the Isd heme extraction mechanism." @default.
- W2912684999 created "2019-02-21" @default.
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- W2912684999 date "2019-02-01" @default.
- W2912684999 modified "2023-09-30" @default.
- W2912684999 title "Combining Goal-Oriented Enhanced Sampling and Bayesian Ensemble Modelling of SAXS and NMR Data to Model the Solution Ensemble of Staphylococcus Aureus IsdH" @default.
- W2912684999 doi "https://doi.org/10.1016/j.bpj.2018.11.3060" @default.
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