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NMR crystallography of amides, peptides and protein-ligand complexes

Macholl, S. and Tietze, D. and Buntkowsky, G. (2013):
NMR crystallography of amides, peptides and protein-ligand complexes.
15, In: Crystengcomm, (43), pp. 8627-8638. [Article]

Abstract

NMR crystallography, the combination of solid-state NMR techniques, chemical modelling, quantum chemical calculations and other characterization techniques, allows the determination of molecular and supramolecular structures which are not amenable to standard X-ray crystallography. The method is demonstrated on a set of application examples. First the principles and practical considerations of NMR crystallography based on dipolar NMR spectroscopy are outlined in conformational studies of polymorphs of N-octyl-gluconamide and of methoxycarbonyl urea. Then structural studies of two substrate-inhibitor complexes, human manganese superoxide dismutase with azide and nickel superoxide dismutase with cyanide, are reviewed. Finally an example of ongoing developments in the related field of EPR crystallography is reported.

Item Type: Article
Erschienen: 2013
Creators: Macholl, S. and Tietze, D. and Buntkowsky, G.
Title: NMR crystallography of amides, peptides and protein-ligand complexes
Language: English
Abstract:

NMR crystallography, the combination of solid-state NMR techniques, chemical modelling, quantum chemical calculations and other characterization techniques, allows the determination of molecular and supramolecular structures which are not amenable to standard X-ray crystallography. The method is demonstrated on a set of application examples. First the principles and practical considerations of NMR crystallography based on dipolar NMR spectroscopy are outlined in conformational studies of polymorphs of N-octyl-gluconamide and of methoxycarbonyl urea. Then structural studies of two substrate-inhibitor complexes, human manganese superoxide dismutase with azide and nickel superoxide dismutase with cyanide, are reviewed. Finally an example of ongoing developments in the related field of EPR crystallography is reported.

Journal or Publication Title: Crystengcomm
Volume: 15
Number: 43
Uncontrolled Keywords: manganese superoxide-dismutase double-resonance nmr octyl-d-gluconamide chemical-shift nmr x-ray-structure crystal-structure propionibacterium-shermanii molecular-structure rotational-echo active-site
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Physical Chemistry
Date Deposited: 27 Oct 2014 20:46
Official URL: http://apps.webofknowledge.com/full_record.do?product=WOS&se...
Additional Information:

236QV Times Cited:0 Cited References Count:65

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