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8FR1

Carbonic Anhydrase IX in complex with the alkyl urea compound 3g

Summary for 8FR1
Entry DOI10.2210/pdb8fr1/pdb
DescriptorCarbonic anhydrase 2, ZINC ION, 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, ... (5 entities in total)
Functional Keywordsinhibitor, complex, metal binding protein
Biological sourceHomo sapiens (human)
Total number of polymer chains1
Total formula weight29354.36
Authors
Combs, J.C.,McKenna, R. (deposition date: 2023-01-06, release date: 2023-02-01, Last modification date: 2024-05-22)
Primary citationCombs, 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 (2 Å)
Structure validation

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