8CR0
| Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2023-03-07 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography. J.Med.Chem., 66, 2023
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6SDT
| HUMAN CARBONIC ANHYDRASE VII IN COMPLEX WITH A SULFONAMIDE INHIBITOR | Descriptor: | Carbonic anhydrase 7, ZINC ION, phenyl-(4-sulfamoylphenoxy)phosphinic acid | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2019-07-29 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy. J.Med.Chem., 63, 2020
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6SDS
| HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2019-07-29 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy. J.Med.Chem., 63, 2020
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3D0N
| Crystal structure of human carbonic anhydrase XIII | Descriptor: | ACETATE ION, Carbonic anhydrase 13, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2008-05-02 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide. Proteins, 74, 2008
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3CZV
| Crystal structure of the human carbonic anhydrase XIII in complex with acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 13, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2008-04-30 | Release date: | 2008-07-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide. Proteins, 74, 2008
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3MNU
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5CLU
| THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH A SACCHARINE DERIVATIVE | Descriptor: | (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | D'Ambrosio, K, De Simone, G. | Deposit date: | 2015-07-16 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases. Chemistry, 22, 2016
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5JQ0
| Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7 | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | Deposit date: | 2016-05-04 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
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5JQT
| Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ... | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | Deposit date: | 2016-05-05 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
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5J8Z
| Human carbonic anhydrase II in complex with ligand | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2016-04-08 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors. Bioorg.Med.Chem., 24, 2016
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4PQ7
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4MO8
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3UK8
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3IBL
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3IBI
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3IAI
| Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 9, ... | Authors: | Alterio, V, Di Fiore, A, De Simone, G. | Deposit date: | 2009-07-14 | Release date: | 2009-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase IX. Proc.Natl.Acad.Sci.USA, 106, 2009
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3IBN
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3IBU
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4G07
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4G7A
| The crystal structure of an alpha Carbonic Anhydrase from the extremophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1 | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonate dehydratase, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2012-07-20 | Release date: | 2013-05-29 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray structure of the first `extremo-{alpha}-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1. Acta Crystallogr.,Sect.D, 69, 2013
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4G09
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4XE1
| Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN | Descriptor: | 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2014-12-21 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor. Org.Biomol.Chem., 13, 2015
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6Y04
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6YQT
| CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE | Descriptor: | 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2020-04-18 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56, 2020
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6XXT
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