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Structure from chemical shifts:
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From sequence:
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Disordered proteins:
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Format conversion & validation:
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From NMR-STAR 3.1
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NMR sample preparation:
Protein disorder:
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Protein solubility:
camLILA
ccSOL
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camGroEL
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Isotope labeling:
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Solid-state NMR:
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Default HTS by NMR for the Identification of Potent and Selective Inhibitors of Metalloenzymes.

HTS by NMR for the Identification of Potent and Selective Inhibitors of Metalloenzymes.

Related Articles HTS by NMR for the Identification of Potent and Selective Inhibitors of Metalloenzymes.

ACS Med Chem Lett. 2018 Feb 08;9(2):137-142

Authors: Baggio C, Cerofolini L, Fragai M, Luchinat C, Pellecchia M

Abstract
We have recently proposed a novel drug discovery approach based on biophysical screening of focused positional scanning libraries in which each element of the library contained a common binding moiety for the given target or class of targets. In this Letter, we report on the implementation of this approach to target metal containing proteins. In our implementation, we first derived a focused positional scanning combinatorial library of peptide mimetics (of approximately 100,000 compounds) in which each element of the library contained the metal-chelating moiety hydroxamic acid at the C-terminal. Screening of this library by nuclear magnetic resonance spectroscopy in solution allowed the identification of a novel and selective compound series targeting MMP-12. The data supported that our general approach, perhaps applied using other metal chelating agents or other initial binding fragments, may result very effective in deriving novel and selective agents against metalloenzyme.


PMID: 29456802 [PubMed]



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