期刊
BIOMOLECULES
卷 10, 期 4, 页码 -出版社
MDPI
DOI: 10.3390/biom10040518
关键词
human carbonic anhydrase II; fragment screening; 96-compounds fragment library; Zn-II coordination; covalent modification; PanDDA
Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target and model protein human carbonic anhydrase II. The screening revealed a novel chemotype for carbonic anhydrase inhibition, as well as less common non-covalent interaction types and unexpected covalent linkages. Lastly, different runs of the PanDDA tool reveal a practical hint for its application.
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