8C4P

CdaA-compound 7 complex

8C4P の概要

• エントリーDOI: 10.2210/pdb8c4p/pdb
• 分子名称: Diadenylate cyclase, ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide, CHLORIDE ION, ... (4 entities in total)
• 機能のキーワード: complex, protein binding
• 由来する生物種: Listeria monocytogenes
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 39743.21

構造登録者

Neumann, P.,Ficner, R. (登録日: 2023-01-04, 公開日: 2023-06-07, 最終更新日: 2024-06-19)

主引用文献

Neumann, P.,Kloskowski, P.,Ficner, R.
Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4:uqad021-uqad021, 2023

PubMed Abstract: Cyclic di-AMP (c-di-AMP) is an essential secondary messenger regulating cell wall homeostasis and myriads of physiological processes in several Gram-positive and mycobacteria, including human pathogens. Hence, c-di-AMP synthesizing enzymes (DACs) have become a promising antibacterial drug target. To overcome a scarcity of small molecule inhibitors of c-di-AMP synthesizing enzyme CdaA, a computer-aided design of a new compound that should block the enzyme has been performed. This has led to the identification of a molecule comprising two thiazole rings and showing inhibitory potential based on ITC measurements. Thiazole scaffold is a good pharmacophore nucleus known due to its various pharmaceutical applications. It is contained in more than 18 FDA-approved drugs as well as in dozens of experimental drugs. Hence, the designed inhibitor can serve as a potent lead compound for further development of inhibitor against CdaA.

PubMed: 37223749
DOI: 10.1093/femsml/uqad021

実験手法

X-RAY DIFFRACTION (1.2 Å)