RDC enhanced NMR spectroscopy in organic solvent media: the importance for the experimental determination of periodic hydrogen bonded secondary structures.
Precise NMR structural determination of distinct hydrogen-bonded secondary folds in unnatural peptides is demonstrated by using residual dipolar couplings (RDCs), measured in organic solvent media. The results show that the conventional constraints, (3)J(HH) and NOE-derived distances alone do not allow the accurate structural elucidation even for rigid foldamers and emphasize the need of RDC-based structure validation and refinement for unnatural peptides in particular and small organic molecules in general.
Kiran
Marelli Udaya
MU
Centre for Nuclear Magnetic Resonance, Indian Institute of Chemical Technology, Hyderabad 500 007, India.
Sudhakar
Ambadi
A
Klages
Jochen
J
Kummerlöwe
Grit
G
Luy
Burkhard
B
Jagadeesh
Bharatam
B
D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*
D009930:Organic Chemicals; D012997:Solvents