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Orientation and conformational preference of leucine-enkephalin at the surface of a hydrated dimyristoylphosphatidylcholine bilayer: NMR and MD simulation

Record type: Article

The morphogenic opiate pentapeptide leucine-enkephalin (lenk) in a hydrated dimyristoylphosphatidylcholine (DMPC) bilayer is studied using NMR spectroscopy and molecular dynamics simulation. Contrary to the frequent assumption that the peptide attains a single fixed conformation in the presence of membranes, we find that the lenk molecule is flexible, switching between specific bent conformations. The constraints to the orientation of the aromatic rings that are identified by the NMR experiment are found by the MD simulation to be related to the depth of the peptide in the bilayer. The motion of the N-H vectors of the peptide bonds with respect to the magnetic field direction as observed by MD largely explain the magnitude of the observed residual dipolar coupling (RDC), which are much reduced over the static 15N-1H coupling. The measured RDCs are nevertheless significantly larger than the predicted ones, possibly due the absence of long-time motions in the simulations. The conformational behavior of lenk at the DMPC surface is compared to that in the aqueous solution, both in the neutral and in the zwitterionic forms.

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Citation

Chandrasekhar, I., Gunsteren, W.F., Zandomeneghi, G., Williamson, P.T.F. and Meier, B.H. (2006) Orientation and conformational preference of leucine-enkephalin at the surface of a hydrated dimyristoylphosphatidylcholine bilayer: NMR and MD simulation Journal of the American Chemical Society, 128, (1), pp. 159-170. (doi:10.1021/ja054785q).

More information

Published date: 1 January 2006

Identifiers

Local EPrints ID: 56585
URI: http://eprints.soton.ac.uk/id/eprint/56585
ISSN: 0002-7863
PURE UUID: ab4407db-123f-4cca-8292-4b63738cf9a4
ORCID for P.T.F. Williamson: ORCID iD orcid.org/0000-0002-0231-8640

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Date deposited: 08 Aug 2008
Last modified: 17 Jul 2017 14:30

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Contributors

Author: I. Chandrasekhar
Author: W.F. Gunsteren
Author: G. Zandomeneghi
Author: B.H. Meier

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