Institute for Pharmaceutical Chemistry, Philipps-Universität Marburg, Marbacher Weg 6, 35037 Marburg, Germany.
Biomolecules. 2020 Mar 29;10(4):518. doi: 10.3390/biom10040518.
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.
片段筛选是一种强大的工具，可用于鉴定和描述蛋白质中的结合口袋。本文介绍了我们实验室针对药物靶标和模型蛋白人碳酸酐酶 II 进行的一项有说服力的 96 个片段文库的筛选结果。筛选结果揭示了碳酸酐酶抑制作用的新化学型，以及不太常见的非共价相互作用类型和意想不到的共价键。最后，PanDDA 工具的不同运行揭示了其应用的实际提示。
