6YRI

THE CRYSTAL STRUCTURE OF THE COMPLEX OF HCAII WITH CAFFEIC ACID

Summary for 6YRI

Entry DOI	10.2210/pdb6yri/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, CAFFEIC ACID, ... (5 entities in total)
Functional Keywords	carbonic anhydrase ii, complex, caffeic acid, lyase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	29907.06
Authors	D'Ambrosio, K.,De Simone, G. (deposition date: 2020-04-20, release date: 2021-03-31, Last modification date: 2024-01-24)
Primary citation	D'Ambrosio, K.,Carradori, S.,Cesa, S.,Angeli, A.,Monti, S.M.,Supuran, C.T.,De Simone, G. Catechols: a new class of carbonic anhydrase inhibitors. Chem.Commun.(Camb.), 56:13033-13036, 2020 Cited by PubMed Abstract: To date, catechols have been only poorly investigated as carbonic anhydrase (CA) inhibitors. Here we report the first structural information on the CA inhibition mechanism of these molecules, showing that they adopt a peculiar binding mode to the enzyme active site which involves the zinc-bound water molecule and the "deep water". PubMed: 33000794 DOI: 10.1039/d0cc05172a PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.6 Å)

Structure validation