6D2J

Beta Carbonic anhydrase in complex with thiocyanate

Summary for 6D2J

• Entry DOI: 10.2210/pdb6d2j/pdb
• Related: 6D2M 6D2N 6D2O
• Descriptor: Carbonic anhydrase, ZINC ION, THIOCYANATE ION, ... (5 entities in total)
• Functional Keywords: beta ca, carbonic anhydrase, thiocyanate, lyase
• Biological source: Pseudomonas aeruginosa
• Total number of polymer chains: 1
• Total formula weight: 23869.58

Authors

Murray, A.,Aggarwal, M.,Pinard, M.,McKenna, R. (deposition date: 2018-04-13, release date: 2018-09-05, Last modification date: 2024-03-13)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.1 Å)