Docking of Protein−Protein Complexes on the Basis of Highly Ambiguous Intermolecular Distance Restraints Derived from1HN/15N Chemical Shift Mapping and Backbone15N−1H Residual Dipolar Couplings Using Conjoined Rigid Body/Torsion Angle Dynamics

2003 ◽  
Vol 125 (10) ◽  
pp. 2902-2912 ◽  
Author(s):  
G. Marius Clore ◽  
Charles D. Schwieters
Keyword(s):  
Chemical Shift ◽  
Rigid Body ◽  
Torsion Angle ◽  
Residual Dipolar Couplings ◽  
Protein Complexes ◽  
Dipolar Couplings ◽  
Intermolecular Distance ◽  
Distance Restraints

scholarly journals Determination of the Absolute Configuration of 19-OH-(-)-Eburnamonine Using a Combination of Residual Dipolar Couplings, DFT Chemical Shift Predictions, and Chiroptics

2012 ◽  
Vol 7 (6) ◽  
pp. 1934578X1200700 ◽  
Author(s):  
Pablo Trigo-Mouriño ◽  
Roxana Sifuentes ◽  
Armando Navarro-Vázquez ◽  
Chakicherla Gayathri ◽  
Helena Maruenda ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Absolute Configuration ◽  
Residual Dipolar Couplings ◽  
Indole Alkaloid ◽  
Dipolar Couplings ◽  
The Absolute ◽  
Natural Derivative ◽  
High Level ◽  
Configuration And Conformation

19-OH-(-)-eburnamonine 1 is a new indole alkaloid isolated from Bonafusia macrocalyx. A natural derivative from (-)-eburnamonine for which absolute configuration and conformation has been determined by making use of residual dipolar couplings enhanced NMR, circular dichroism spectra and high-level computations.

scholarly journals Relative configuration of micrograms of natural compounds using proton residual chemical shift anisotropy

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Nilamoni Nath ◽  
Juan Carlos Fuentes-Monteverde ◽  
Dawrin Pech-Puch ◽  
Jaime Rodríguez ◽  
Carlos Jiménez ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Residual Dipolar Couplings ◽  
Chemical Shift Anisotropy ◽  
Dipolar Couplings ◽  
Structural Determination ◽  
Proton Proton ◽  
Relative Configuration ◽  
Similar Information ◽  
3D Molecular Structure

Abstract 3D molecular structure determination is a challenge for organic compounds or natural products available in minute amounts. Proton/proton and proton/carbon correlations yield the constitution. J couplings and NOEs oftentimes supported by one-bond 1H,13C residual dipolar couplings (RDCs) or by 13C residual chemical shift anisotropies (RCSAs) provide the relative configuration. However, these RDCs or carbon RCSAs rely on 1% natural abundance of 13C preventing their use for compounds available only in quantities of a few 10’s of µgs. By contrast, 1H RCSAs provide similar information on spatial orientation of structural moieties within a molecule, while using the abundant 1H spin. Herein, 1H RCSAs are accurately measured using constrained aligning gels or liquid crystals and applied to the 3D structural determination of molecules with varying complexities. Even more, deuterated alignment media allow the elucidation of the relative configuration of around 35 µg of a briarane compound isolated from Briareum asbestinum.

Characterizing weak protein–protein complexes by NMR residual dipolar couplings

2011 ◽  
Vol 40 (12) ◽  
pp. 1371-1381 ◽  
Author(s):  
Malene Ringkjøbing Jensen ◽  
Jose-Luis Ortega-Roldan ◽  
Loïc Salmon ◽  
Nico van Nuland ◽  
Martin Blackledge
Keyword(s):  
Residual Dipolar Couplings ◽  
Protein Complexes ◽  
Dipolar Couplings ◽  
Nmr Residual Dipolar Couplings

Chemical Shift-Related Artifacts in NMR Determinations of Proton Residual Dipolar Couplings in Elastomers

2005 ◽  
Vol 38 (9) ◽  
pp. 4040-4042 ◽  
Author(s):  
Kay Saalwächter ◽  
Berta Herrero ◽  
Miguel Angel López-Manchado
Keyword(s):  
Chemical Shift ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings
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