8FAL

Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with benzo[d]thiazole-2(3H)-thione

8FAL の概要

• エントリーDOI: 10.2210/pdb8fal/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, 1,3-benzothiazole-2(3H)-thione, ... (6 entities in total)
• 機能のキーワード: human carbonic anhydrases, matrix metalloproteinases, metal binding pharmacophore, fragment based drug discovery, 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: 29921.56

構造登録者

Kohlbrand, A.J.,Seo, H. (登録日: 2022-11-28, 公開日: 2023-03-01, 最終更新日: 2023-11-08)

主引用文献

Seo, H.,Kohlbrand, A.J.,Stokes, R.W.,Chung, J.,Cohen, S.M.
Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
Chem.Commun.(Camb.), 59:2283-2286, 2023

PubMed Abstract: Thioamides, thioureas, and thiocarbamates are introduced as stable, sulfur-based metal-binding pharmacophores (MBPs) for use in metalloenzyme fragment-based drug discovery (mFBDD). MBP reactivity, bioactivity, and structural studies show that these molecules can act as ligands for Zn(II)-dependent metalloenzymes including human carbonic anhydrase II (hCAII) and matrix metalloproteinase-2 (MMP-2).

PubMed: 36735025
DOI: 10.1039/d2cc06596g

実験手法

X-RAY DIFFRACTION (1.37 Å)