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Approximate treatment of the conformational characteristics of a cyclic nonapeptide, cyclolinopeptide a.
MedLine Citation:
PMID:  16591929     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
Possible conformations for a cyclic nonapeptide that are consistent with conformation-dependent information obtained from an NMR investigation of the peptide in solution are presented. These several conformations are deduced from the myriad of possible conformations by eliminating from consideration all cyclic species having one or more residues in a conformation that does not correspond to the vicinal coupling constants observed by NMR between the amide and alpha-protons. A Karplus-like relation connecting the dihedral angle [unk]' and the vicinal coupling J(Nalpha) between N-H and C(alpha)-H(alpha) is used to test this correspondence. A further reduction in the number of cyclic conformations under consideration is made possible by rejecting the conformations that have a high intramolecular conformational energy. The intramolecular conformational energy of the cyclic nonapeptide is estimated by summing the independent residue energies. These have been calculated by others with approximate potential functions to account for the intrinsic torsional potentials and the nonbonded steric (6-12 potential) and electrostatic (monopole-monopole) interactions solely dependent upon one or both of the residue rotations, [unk] and Psi, about the N-C(alpha) and C(alpha)-C bonds, respectively.
Authors:
A E Tonelli
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Proceedings of the National Academy of Sciences of the United States of America     Volume:  68     ISSN:  0027-8424     ISO Abbreviation:  Proc. Natl. Acad. Sci. U.S.A.     Publication Date:  1971 Jun 
Date Detail:
Created Date:  2010-06-29     Completed Date:  2010-06-29     Revised Date:  2010-09-14    
Medline Journal Info:
Nlm Unique ID:  7505876     Medline TA:  Proc Natl Acad Sci U S A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1203-7     Citation Subset:  -    
Affiliation:
Bell Telephone Laboratories, Incorporated, Murray Hill, New Jersey 07974.
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