4QY3

THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID

Summary for 4QY3

Entry DOI	10.2210/pdb4qy3/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, 2-[(S)-benzylsulfinyl]benzoic acid, ... (5 entities in total)
Functional Keywords	carbonic anhydrase ii, lyase, lyase-lyase inhibitor complex, lyase/lyase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm : P00918
Total number of polymer chains	1
Total formula weight	29822.29
Authors	D'Ambrosio, K.,De Simone, G. (deposition date: 2014-07-23, release date: 2014-12-03, Last modification date: 2023-09-20)
Primary citation	D'Ambrosio, K.,Carradori, S.,Monti, S.M.,Buonanno, M.,Secci, D.,Vullo, D.,Supuran, C.T.,De Simone, G. Out of the active site binding pocket for carbonic anhydrase inhibitors. Chem.Commun.(Camb.), 51:302-305, 2014 Cited by PubMed Abstract: A structural study of the adduct which 2-benzylsulfinylbenzoic acid forms with human carbonic anhydrase II is reported, showing a binding mode completely different from any other class of carbonic anhydrase inhibitors investigated so far; this carboxylate binds in a pocket situated out of the enzyme active site. PubMed: 25407638 DOI: 10.1039/c4cc07320g PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.5 Å)

Structure validation