8FR4

Carbonic Anhydrase IX-mimic in complex with the alkyl urea compound 3j

Summary for 8FR4

Entry DOI	10.2210/pdb8fr4/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, ... (5 entities in total)
Functional Keywords	inhibitor, metal binding protein, lyase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	29305.30
Authors	Combs, J.E.,McKenna, R. (deposition date: 2023-01-06, release date: 2023-02-01, Last modification date: 2024-05-22)
Primary citation	Combs, J.,Bozdag, M.,Cravey, L.D.,Kota, A.,McKenna, R.,Angeli, A.,Carta, F.,Supuran, C.T. New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors. Molecules, 28:-, 2023 Cited by PubMed Abstract: This paper reports an investigation into the impact of pyridyl functional groups in conjunction with hydroxide-substituted benzenesulfonamides on the inhibition of human carbonic anhydrase (CA; EC 4.2.1.1) enzymes. These compounds were tested in vitro of CA II and CA IX, two physiologically important CA isoforms. The most potent inhibitory molecules against CA IX, , , and , were studied to understand their binding modes via X-ray crystallography in adduct with CA II and CA IX-mimic. This research further adds to the field of CA inhibitors to better understand ligand selectivity between isoforms found in humans. PubMed: 36677947 DOI: 10.3390/molecules28020890 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.123 Å)

Structure validation