6SAC

N-terminal expression tag remainder of human Carbonic Anhydrase II covalently modified by fragment

6SAC の概要

• エントリーDOI: 10.2210/pdb6sac/pdb
• 関連するPDBエントリー: 5M78 6RM1 6RMP 6S9Z
• 分子名称: Carbonic anhydrase 2, SODIUM ION, ZINC ION, ... (9 entities in total)
• 機能のキーワード: inhibitor, complex, co2 conversion, fragment, lyase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31067.48

構造登録者

Gloeckner, S.,Heine, A.,Klebe, G. (登録日: 2019-07-16, 公開日: 2020-04-15, 最終更新日: 2024-11-06)

主引用文献

Glockner, S.,Heine, A.,Klebe, G.
A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10:-, 2020

PubMed Abstract: 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.

PubMed: 32235320
DOI: 10.3390/biom10040518

実験手法

X-RAY DIFFRACTION (1.02 Å)