2POU
| The crystal structure of the human carbonic anhydrase II in complex with 4,5-dichloro-benzene-1,3-disulfonamide | Descriptor: | 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2007-04-27 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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7BI5
| Human CA II in complex with benzyl alcohol | Descriptor: | Carbonic anhydrase 2, ZINC ION, phenylmethanol | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2021-01-12 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule. Biochem.Biophys.Res.Commun., 548, 2021
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6RPS
| X-ray crystal structure of carbonic anhydrase XII complexed with a theranostic monoclonal antibody fragment | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | Authors: | Alterio, V, Esposito, D, De Simone, G. | Deposit date: | 2019-05-14 | Release date: | 2019-11-13 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Biochemical and Structural Insights into Carbonic Anhydrase XII/Fab6A10 Complex. J.Mol.Biol., 431, 2019
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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: | 2024-10-16 | 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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3LS2
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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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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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3LXE
| Human Carbonic Anhydrase I in complex with topiramate | Descriptor: | Carbonic anhydrase 1, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | Authors: | Alterio, V, De Simone, G, Monti, S.M, Truppo, E. | Deposit date: | 2010-02-25 | Release date: | 2010-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex. Org.Biomol.Chem., 2010
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3IBL
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3IBI
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3IBN
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3IBU
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3ML5
| Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION | Authors: | Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G. | Deposit date: | 2010-04-16 | Release date: | 2011-03-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide Bioorg.Med.Chem.Lett., 20, 2010
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1U4N
| Crystal Structure Analysis of the M211S/R215L EST2 mutant | Descriptor: | CARBOXYLESTERASE EST2, SULFATE ION | Authors: | De Simone, G, Menchise, V, Alterio, V, Mandrich, L, Rossi, M, Manco, G, Pedone, C. | Deposit date: | 2004-07-26 | Release date: | 2004-10-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Crystal Structure of an EST2 Mutant Unveils Structural Insights on the H Group of the Carboxylesterase/Lipase Family. J.Mol.Biol., 343, 2004
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1ZE8
| Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor | Descriptor: | 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | Authors: | Menchise, V, De Simone, G, Alterio, V, Di Fiore, A, Pedone, C, Scozzafava, A, Supuran, C.T. | Deposit date: | 2005-04-18 | Release date: | 2005-10-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II J.Med.Chem., 48, 2005
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2HM7
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4X5S
| The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense. | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ... | Authors: | De Simone, G, Alterio, V, Di Fiore, A. | Deposit date: | 2014-12-05 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense. Bioorg.Med.Chem.Lett., 25, 2015
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5FDI
| Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog. | Descriptor: | 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T. | Deposit date: | 2015-12-16 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies. Org.Biomol.Chem., 14, 2016
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3T5U
| Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | Authors: | Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G. | Deposit date: | 2011-07-28 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II. Chem.Commun.(Camb.), 47, 2011
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3T5Z
| Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ... | Authors: | Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G. | Deposit date: | 2011-07-28 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II. Chem.Commun.(Camb.), 47, 2011
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5FDC
| Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog. | Descriptor: | 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T. | Deposit date: | 2015-12-16 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies. Org.Biomol.Chem., 14, 2016
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5LMD
| The crystal structure of hCA II in complex with a benzoxaborole inhibitor | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION | Authors: | De Simone, G, Alterio, V, Esposito, D, Di Fiore, A. | Deposit date: | 2016-07-29 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
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