creators_name: Ganguly, Ashish
creators_name: Grover, Anil
creators_name: Kishore, Raghuvansh
type: article
datestamp: 2012-01-03 16:47:49
lastmod: 2015-07-22 03:57:04
metadata_visibility: show
title: Characterization of a novel type VII beta-turn conformation for a bio-active tetrapeptide rigin A synergy between theoretical and experimental results.
ispublished: pub
subjects: QD
full_text_status: restricted
keywords: peptide immunomodulator; molecular dynamics simulations; 1H NMR spectroscopy; type VII b-turn structure.
note: Copyright of this article belongs to Wiley
abstract: The conformational analysis of an immunomodulating tetrapeptide rigin (H-Gly-Gln-Pro-Arg-OH), shown to possess diverse immunological activity, has been investigated both theoretically and experimentally for its conformational preferences. Unrestrained molecular dynamics simulation studies in implicit dimethylsulfoxide provide strong support for the existence of a significant population of ordered reverse turn structures for the major trans isomer. Of the three different energy minimized families, generated from computer molecular modelling, only one could be complemented by most of the 1D and 2D 1H NMR parameters obtained in dimethylsulfoxide-d6. A variable temperature NMR experiment in dimethylsulfoxide-d6 revealed that the preferred conformation is not stabilized by an intramolecular hydrogen bonding interaction. An analysis of the 2D ROESY experiment provides evidence in favour of an uncommonly observed, rather ill-defined type VII beta-turn structure. A survey of the observed specific inter-and intra-residue NOE connectivities and their comparison with one of the predicted low-energy conformations, demonstrates synergy between the theoretical molecular modelling and experimentally determined NMR spectral data. The primary structure, rather than long-range interactions, appears to be critical in determining the folding behaviour of the bio-active rigin. The present structural attributes may be valuable in peptide drug design and development of the rigin analogs having more effective stimulating activity.
date: 2000-03
date_type: published
publication: European journal of biochemistry / FEBS
volume: 267
number: 5
publisher: Wiley
pagerange: 1455-63
refereed: TRUE
issn: 0014-2956
official_url: http://onlinelibrary.wiley.com/doi/10.1046/j.1432-1327.2000.01144.x/pdf
related_url_url: http://onlinelibrary.wiley.com/doi/10.1046/j.1432-1327.2000.01144.x/pdf
related_url_type: pub
citation:   Ganguly, Ashish and Grover, Anil and Kishore, Raghuvansh  (2000) Characterization of a novel type VII beta-turn conformation for a bio-active tetrapeptide rigin A synergy between theoretical and experimental results.  European journal of biochemistry / FEBS, 267 (5).  pp. 1455-63.  ISSN 0014-2956     
document_url: http://crdd.osdd.net/open/329/1/kishore2000.pdf