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

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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

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, 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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