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Multi-conformational peptide dynamics derived from NMR data: A new search algorithm and its application to antamanide

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Summary

A search algorithm, called MEDUSA, is presented which allows the determination of multiple conformations of biomolecules in solution with exchange rate constants typically between 103 and 107 s−1 on the basis of experimental high-resolution NMR data. Multiples of structures are generated which are consistent as ensembles with NMR cross-relaxation rates (NOESY, ROESY), scalar J-coupling constants, and T1p measurements. The algorithm is applied to the cyclic decapeptide antamanide dissolved in chloroform. The characteristic radio-frequency field dependence of the T1p relaxation rates found for the NH protons of Val1 and Phe6 can be explained by a dynamical exchange between two structures.

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Authors and Affiliations

  1. Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, CH-8092, Zürich, Switzerland

    R. Brüschweiler, M. Blackledge & R. R. Ernst

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  1. R. Brüschweiler
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  2. M. Blackledge
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  3. R. R. Ernst
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Brüschweiler, R., Blackledge, M. & Ernst, R.R. Multi-conformational peptide dynamics derived from NMR data: A new search algorithm and its application to antamanide. J Biomol NMR 1, 3–11 (1991). https://doi.org/10.1007/BF01874565

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  • DOI: https://doi.org/10.1007/BF01874565

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