Experimental Active-Site Mapping by Fragments: Hot Spots Remote from the Catalytic Center of Endothiapepsin

Successful optimization of a given lead scaffold requires thorough binding-site mapping of the target protein particular in regions remote from the catalytic center where high conservation across protein families is given. We screened a 361-entry fragment library for binding to the aspartic protease...

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Veröffentlicht in:	Journal of medicinal chemistry 2016-08, Vol.59 (16), p.7561-7575
Hauptverfasser:	Radeva, Nedyalka, Krimmer, Stefan G, Stieler, Martin, Fu, Kan, Wang, Xiaojie, Ehrmann, Frederik R, Metz, Alexander, Huschmann, Franziska U, Weiss, Manfred S, Mueller, Uwe, Schiebel, Johannes, Heine, Andreas, Klebe, Gerhard
Format:	Artikel
Sprache:	eng
Schlagworte:	Aspartic Acid Endopeptidases - antagonists & inhibitors Aspartic Acid Endopeptidases - metabolism Biocatalysis Catalytic Domain - drug effects Crystallography, X-Ray Ligands Models, Molecular Protease Inhibitors - chemistry Protease Inhibitors - pharmacology Structure-Activity Relationship
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