Solution structure of Regioselectively Addressable Functionalized Templates

An NMR and restrained molecular dynamics investigation

Pascal Dumy, Ian M. Eggleston, Gennaro Esposito, Stelian Nicula, Manfred Mutter

    Research output: Contribution to journalArticle

    Abstract

    Three cyclic peptides that are Regioselectively Addressable Functionalized Templates (RAFT) for use in protein de novo design have been investigated using a combination of nmr, restrained molecular dynamics, and CD spectroscopy. These peptides contain up to four selectively addressable sites (orthogonally protected lysine side chains) or have selectively addressable faces. The results show a common stable conformation for templates of this kind based on two type II β-turns and an associated β-sheet structure. A preferential orientation for the side chains is also demonstrated. The significance of these findings is discussed in the context of applications of RAFT that rely on their conformational rigidity and ability to present functionalities in a defined spatial arrangement.

    Original languageEnglish (US)
    Pages (from-to)297-308
    Number of pages12
    JournalBiopolymers
    Volume39
    Issue number3
    StatePublished - Dec 1 1996

    Fingerprint

    Cyclic Peptides
    Molecular Dynamics Simulation
    Rigidity
    Peptides
    Lysine
    Conformations
    Molecular dynamics
    Spectrum Analysis
    Nuclear magnetic resonance
    Spectroscopy
    Proteins

    ASJC Scopus subject areas

    • Biophysics
    • Biochemistry
    • Biomaterials
    • Organic Chemistry

    Cite this

    Dumy, P., Eggleston, I. M., Esposito, G., Nicula, S., & Mutter, M. (1996). Solution structure of Regioselectively Addressable Functionalized Templates: An NMR and restrained molecular dynamics investigation. Biopolymers, 39(3), 297-308.

    Solution structure of Regioselectively Addressable Functionalized Templates : An NMR and restrained molecular dynamics investigation. / Dumy, Pascal; Eggleston, Ian M.; Esposito, Gennaro; Nicula, Stelian; Mutter, Manfred.

    In: Biopolymers, Vol. 39, No. 3, 01.12.1996, p. 297-308.

    Research output: Contribution to journalArticle

    Dumy, P, Eggleston, IM, Esposito, G, Nicula, S & Mutter, M 1996, 'Solution structure of Regioselectively Addressable Functionalized Templates: An NMR and restrained molecular dynamics investigation', Biopolymers, vol. 39, no. 3, pp. 297-308.
    Dumy, Pascal ; Eggleston, Ian M. ; Esposito, Gennaro ; Nicula, Stelian ; Mutter, Manfred. / Solution structure of Regioselectively Addressable Functionalized Templates : An NMR and restrained molecular dynamics investigation. In: Biopolymers. 1996 ; Vol. 39, No. 3. pp. 297-308.
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