3R16
 
 | | Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Biswas, S, McKenna, R, Supuran, C.T. | | Deposit date: | 2011-03-09 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
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5E2S
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2AW1
 | | Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib | | Descriptor: | 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | | Authors: | Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T. | | Deposit date: | 2005-08-31 | | Release date: | 2006-07-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II
Bioorg.Med.Chem.Lett., 16, 2006
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1ZGE
 | | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-21 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor
To be Published
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5E28
 | | Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor | | Descriptor: | 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T. | | Deposit date: | 2015-09-30 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016
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1ZGF
 | | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-21 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor
To be Published
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1Z9Y
 | | carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-05 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
To be Published
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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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4M2V
 | | Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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3EFI
 | | Carbonic anhydrase activators: Kinetic and X-ray crystallographic study for the interaction of d- and l-tryptophan with the mammalian isoforms I-XIV | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, TRYPTOPHAN, ... | | Authors: | Temperini, C, Innocenti, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-09-09 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Carbonic anhydrase activators: kinetic and X-ray crystallographic study for the interaction of D- and L-tryptophan with the mammalian isoforms I-XIV
Bioorg.Med.Chem., 16, 2008
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4M2R
 | | Human Carbonic Anhydrase II in complex with Brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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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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4M2W
 | | Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.658 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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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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4O1K
 | | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora. | | Descriptor: | Carbonic anhydrase, ZINC ION | | Authors: | Lehneck, R, Neumann, P, Vullo, D, Elleuche, S, Supuran, C.T, Ficner, R, Poggeler, S. | | Deposit date: | 2013-12-16 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora.
Febs J., 281, 2014
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4M2U
 | | Carbonic Anhydrase II in complex with Dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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4O1J
 | | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora. | | Descriptor: | CHLORIDE ION, Carbonic anhydrase, ZINC ION | | Authors: | Lehneck, R, Neumann, P, Vullo, D, Elleuche, S, Supuran, C.T, Ficner, R, Poggeler, S. | | Deposit date: | 2013-12-16 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.695 Å) | | Cite: | Crystal structures of two tetrameric beta-carbonic anhydrases from the filamentous ascomycete Sordaria macrospora.
Febs J., 281, 2014
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7NEX
 | | Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, ... | | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | | Deposit date: | 2021-02-05 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
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7NG1
 | | Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ... | | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | | Deposit date: | 2021-02-08 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
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3HFP
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2IT4
 | | X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet | | Descriptor: | Carbonic anhydrase 1, PHOSPHONOFORMIC ACID, ZINC ION | | Authors: | Temperini, C, Innocenti, A, Guerri, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2006-10-19 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Phosph(on)ate as a zinc-binding group in metalloenzyme inhibitors: X-ray crystal structure of the antiviral drug foscarnet complexed to human carbonic anhydrase I.
Bioorg.Med.Chem.Lett., 17, 2007
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5G01
 | | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SODIUM ION, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 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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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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2HKK
 | | Carbonic anhydrase activators: Solution and X-ray crystallography for the interaction of andrenaline with various carbonic anhydrase isoforms | | Descriptor: | Carbonic anhydrase 2, L-EPINEPHRINE, MERCURY (II) ION, ... | | Authors: | Temperini, C, Innocenti, A, Vullo, D, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2006-07-05 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Carbonic anhydrase activators: L-Adrenaline plugs the active site entrance of isozyme II, activating better isoforms I, IV, VA, VII, and XIV.
Bioorg.Med.Chem.Lett., 17, 2007
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