1NO9
| Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha Thrombin, N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE, ... | Authors: | De Simone, G, Menchise, V, Omaggio, S, Pedone, C, Scozzafava, A, Supuran, C.T. | Deposit date: | 2003-01-16 | Release date: | 2003-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS INCORPORATING NOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-RAY CRYSTALLOGRAPHIC STUDIES Biochemistry, 42, 2003
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6VKG
| Human carbonic anhydrase IX mimic with Epacadostat bound | Descriptor: | N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, SULFATE ION, ZINC ION, ... | Authors: | Peat, T.S, Carta, F, Supuran, C.T. | Deposit date: | 2020-01-20 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX. Bioorg.Chem., 97, 2020
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5WGP
| Human Carbonic Anhydrase IX-mimic complexed with AceK | Descriptor: | Acesulfame, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | Deposit date: | 2017-07-14 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms. J. Med. Chem., 61, 2018
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5WEX
| Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors | Descriptor: | 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Angeli, A, Tanini, D, Peat, T.S, Di Cesare Mannelli, L, Bartolucci, G, Capperucci, A, Ghelardini, C, Supuran, C.T, Carta, F. | Deposit date: | 2017-07-10 | Release date: | 2017-10-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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2W3N
| Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans | Descriptor: | ACETATE ION, CARBONIC ANHYDRASE 2, GLYCEROL, ... | Authors: | Schlicker, C, Hall, R.A, Vullo, D, Middelhaufe, S, Gertz, M, Supuran, C.T, Muehlschlegel, F.A, Steegborn, C. | Deposit date: | 2008-11-13 | Release date: | 2008-12-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans. J. Mol. Biol., 385, 2009
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2W3Q
| Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans | Descriptor: | CARBONIC ANHYDRASE 2, CHLORIDE ION, ZINC ION | Authors: | Schlicker, C, Hall, R.A, Vullo, D, Middelhaufe, S, Gertz, M, Supuran, C.T, Muehlschlegel, F.A, Steegborn, C. | Deposit date: | 2008-11-14 | Release date: | 2008-12-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structure and Inhibition of the Co(2)-Sensing Carbonic Anhydrase Can2 from the Pathogenic Fungus Cryptococcus Neoformans. J.Mol.Biol., 385, 2009
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1F2W
| THE MECHANISM OF CYANAMIDE HYDRATION CATALYZED BY CARBONIC ANHYDRASE II REVEALED BY CRYOGENIC X-RAY DIFFRACTION | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, CARBONIC ANHYDRASE II, CYANAMIDE, ... | Authors: | Guerri, A, Briganti, F, Scozzafava, A, Supuran, C.T, Mangani, S. | Deposit date: | 2000-05-30 | Release date: | 2000-06-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanism of cyanamide hydration catalyzed by carbonic anhydrase II suggested by cryogenic X-ray diffraction. Biochemistry, 39, 2000
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1OQ5
| CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | Authors: | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | Deposit date: | 2003-03-07 | Release date: | 2004-03-23 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J.Med.Chem., 47, 2004
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5A6H
| Synthesis, carbonic anhydrase inhibition and protein X-ray structure of the unusual natural product primary sulfonamide Psammaplin C | Descriptor: | CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, PSAMMAPLIN C, ... | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S. | Deposit date: | 2015-06-26 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem., 59, 2016
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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: | 2023-11-01 | 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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1BV3
| HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH UREA | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, PROTEIN (CARBONIC ANHYDRASE II), UREA, ... | Authors: | Briganti, F, Mangani, S, Scozzafava, A, Vernaglione, G, Supuran, C.T. | Deposit date: | 1998-09-22 | Release date: | 1999-09-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Carbonic anhydrase catalyzes cyanamide hydration to urea: is it mimicking the physiological reaction? J.Biol.Inorg.Chem., 4, 1999
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1AVN
| HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH THE HISTAMINE ACTIVATOR | Descriptor: | AZIDE ION, CARBONIC ANHYDRASE II, HISTAMINE, ... | Authors: | Briganti, F, Mangani, S, Orioli, P, Scozzafava, A, Vernaglione, G, Supuran, C.T. | Deposit date: | 1997-09-17 | Release date: | 1997-12-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase activators: X-ray crystallographic and spectroscopic investigations for the interaction of isozymes I and II with histamine. Biochemistry, 36, 1997
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6D1L
| Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | Descriptor: | 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | Deposit date: | 2018-04-12 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects. Eur J Med Chem, 154, 2018
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6D1M
| Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | Descriptor: | 4-(cyclohexylselanyl)benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | Deposit date: | 2018-04-12 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects. Eur J Med Chem, 154, 2018
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4CQ0
| Cyclic secondary sulfonamides: unusually good inhibitors of cancer- related carbonic anhydrase enzymes | Descriptor: | 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide, CARBONIC ANHYDRASE 2, FORMIC ACID, ... | Authors: | Moeker, J, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S. | Deposit date: | 2014-02-10 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes. J.Med.Chem., 57, 2014
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6QQM
| Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Putative carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-02-18 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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3B4F
| Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | Descriptor: | 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Guzel, o, Temperini, c, Innocenti, a, Scozzafava, A, Salman, a, Supuran, c.t. | Deposit date: | 2007-10-24 | Release date: | 2008-01-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 18, 2008
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3BL1
| Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited old leads for new applications | Descriptor: | 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Supuran, C.T. | Deposit date: | 2007-12-10 | Release date: | 2008-07-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of indapamide and related diuretics with 12 mammalian isozymes and X-ray crystallographic studies for the indapamide-isozyme II adduct. Bioorg.Med.Chem.Lett., 18, 2008
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3BL0
| Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | Descriptor: | 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Temperini, C, Supuran, C.T, Blackburn, G.M. | Deposit date: | 2007-12-10 | Release date: | 2008-01-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 18, 2008
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3EFT
| Crystal structure of the complex between Carbonic Anhydrase II and a spin-labeled sulfonamide incorporating TEMPO moiety | Descriptor: | 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-09-10 | Release date: | 2009-09-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Dissecting the Inhibition Mechanism of Cytosolic versus Transmembrane Carbonic Anhydrases by ESR J.Phys.Chem.B, 113, 2009
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3F4X
| Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules make the difference | Descriptor: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-11-03 | Release date: | 2009-03-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules and the keto-enol tautomerism make the difference. J.Med.Chem., 52, 2009
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3F8E
| Coumarins are a novel class of suicide carbonic anhydrase inhibitors | Descriptor: | (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Temperini, C, Maresca, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-11-12 | Release date: | 2009-10-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Non-Zinc Mediated Inhibition of Carbonic Anhydrases: Coumarins Are a New Class of Suicide Inhibitors J.Am.Chem.Soc., 131, 2009
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3FFP
| X ray structure of the complex between carbonic anhydrase II and LC inhibitors | Descriptor: | 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Temperini, C, Crocetti, L, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-12-04 | Release date: | 2009-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A thiabendazole sulfonamide shows potent inhibitory activity against mammalian and nematode alpha-carbonic anhydrases Bioorg.Med.Chem.Lett., 19, 2009
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2FMG
| Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine and crystallographic analysis of their adducts with isozyme II: sterospecific recognition within the active site of an enzyme and its consequences for the drug design, structure with L-phenylalanine | Descriptor: | Carbonic anhydrase 2, MERCURY (II) ION, PHENYLALANINE, ... | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | Deposit date: | 2006-01-09 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic Anhydrase Activators. Activation of Isoforms I, II, IV, VA, VII, and XIV with l- and d-Phenylalanine and Crystallographic Analysis of Their Adducts with Isozyme II: Stereospecific Recognition within the Active Site of an Enzyme and Its Consequences for the Drug Design. J.Med.Chem., 49, 2006
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2FMZ
| Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine, structure with D-Phenylalanine. | Descriptor: | Carbonic anhydrase 2, D-PHENYLALANINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | Deposit date: | 2006-01-10 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic Anhydrase Activators. Activation of Isoforms I, II, IV, VA, VII, and XIV with l- and d-Phenylalanine and Crystallographic Analysis of Their Adducts with Isozyme II: Stereospecific Recognition within the Active Site of an Enzyme and Its Consequences for the Drug Design. J.Med.Chem., 49, 2006
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