6SDJ

Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol

6SDJ の概要

• エントリーDOI: 10.2210/pdb6sdj/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, (2~{R})-1-azanylpropan-2-ol, ... (6 entities in total)
• 機能のキーワード: inhibitor, complex, co2 conversion, 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: 31062.60

構造登録者

Gloeckner, S.,Heine, A.,Klebe, G. (登録日: 2019-07-27, 公開日: 2020-04-15, 最終更新日: 2024-01-24)

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)