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An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor

Selective hits for the glutaredoxin ortholog of Brucella melitensis are determined using STD NMR and verified by trNOE and (15)N-HSQC titration. The most promising hit, RK207, was docked into the target molecule using a scoring function to compare simulated poses to experimental data. After elucidat...

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Detalles Bibliográficos
Autores principales:	Khattri, Ram B., Morris, Daniel L., Davis, Caroline M., Bilinovich, Stephanie M., Caras, Andrew J., Panzner, Matthew J., Debord, Michael A., Leeper, Thomas C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2016
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274284/ https://www.ncbi.nlm.nih.gov/pubmed/27438815 http://dx.doi.org/10.3390/molecules21070846

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