6D2J

Beta Carbonic anhydrase in complex with thiocyanate

6D2J の概要

• エントリーDOI: 10.2210/pdb6d2j/pdb
• 関連するPDBエントリー: 6D2M 6D2N 6D2O
• 分子名称: Carbonic anhydrase, ZINC ION, THIOCYANATE ION, ... (5 entities in total)
• 機能のキーワード: beta ca, carbonic anhydrase, thiocyanate, lyase
• 由来する生物種: Pseudomonas aeruginosa
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 23869.58

構造登録者

Murray, A.,Aggarwal, M.,Pinard, M.,McKenna, R. (登録日: 2018-04-13, 公開日: 2018-09-05, 最終更新日: 2024-03-13)

主引用文献

Murray, A.B.,Aggarwal, M.,Pinard, M.,Vullo, D.,Patrauchan, M.,Supuran, C.T.,McKenna, R.
Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13:2024-2029, 2018

PubMed Abstract: Pseudomonas aeruginosa is a Gram-negative facultative anaerobe belonging to the Pseudomonadaceae family. It is a multidrug-resistant opportunistic human pathogen, a common cause of life-threatening nosocomial infections, and a key bacterial agent in cystic fibrosis and endocarditis. The bacterium exhibits intrinsic resistance to most antibacterial agents, including aminoglycosides and quinolones. Hence, the identification of new drug targets for P. aeruginosa is ongoing. PsCA3 is a β-class carbonic anhydrase (β-CA) that catalyzes the reversible hydration of carbon dioxide to bicarbonate and represents a new class of antimicrobial target. Previously, inhibitor screening studies of psCA3 have shown that a series of small anions including sulfamide (SFN), imidazole (IMD), and 4-methylimidazole (4MI), and thiocyanate (SCN) inhibit the enzyme with efficiencies in the micro- to millimolar range. Herein the X-ray crystal structures of these inhibitors in complex with psCA3 are presented and compared with human CA II. This structural survey into the binding modes of small anions forms the foundation for the development of inhibitors against β-CAs and more selective inhibitors against P. aeruginosa.

PubMed: 30088334
DOI: 10.1002/cmdc.201800375

実験手法

X-RAY DIFFRACTION (2.1 Å)