5FDC
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![BU of 5fdc by Molmil](/molmil-images/mine/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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3T5Z
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![BU of 3t5z by Molmil](/molmil-images/mine/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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5JQT
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![BU of 5jqt by Molmil](/molmil-images/mine/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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5JQ0
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![BU of 5jq0 by Molmil](/molmil-images/mine/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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4MNN
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![BU of 4mnn by Molmil](/molmil-images/mine/4mnn) | |
3F3X
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![BU of 3f3x by Molmil](/molmil-images/mine/3f3x) | |
2AW1
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![BU of 2aw1 by Molmil](/molmil-images/mine/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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4PQ7
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![BU of 4pq7 by Molmil](/molmil-images/mine/4pq7) | |
2F14
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![BU of 2f14 by Molmil](/molmil-images/mine/2f14) | Tne Crystal Structure of the Human Carbonic Anhydrase II in Complex with a Fluorescent Inhibitor | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Alterio, V, Pedone, C, De Simone, G. | Deposit date: | 2005-11-14 | Release date: | 2006-10-24 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX. J.Am.Chem.Soc., 128, 2006
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7ZW9
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![BU of 7zw9 by Molmil](/molmil-images/mine/7zw9) | |
1NW2
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![BU of 1nw2 by Molmil](/molmil-images/mine/1nw2) | The crystal structure of the mutant R82E of Thioredoxin from Alicyclobacillus acidocaldarius | Descriptor: | ACETATE ION, CACODYLATE ION, THIOREDOXIN, ... | Authors: | Bartolucci, S, De Simone, G, Galdiero, S, Improta, R, Menchise, V, Pedone, C, Pedone, E, Saviano, M. | Deposit date: | 2003-02-05 | Release date: | 2003-08-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius J.Bacteriol., 185, 2003
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1NSW
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![BU of 1nsw by Molmil](/molmil-images/mine/1nsw) | The Crystal Structure of the K18G Mutant of the thioredoxin from Alicyclobacillus acidocaldarius | Descriptor: | THIOREDOXIN | Authors: | Bartolucci, S, De Simone, G, Galdiero, S, Improta, R, Menchise, V, Pedone, C, Pedone, E, Saviano, M. | Deposit date: | 2003-01-28 | Release date: | 2003-08-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius J.Bacteriol., 185, 2003
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4LU3
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![BU of 4lu3 by Molmil](/molmil-images/mine/4lu3) | The crystal structure of the human carbonic anhydrase XIV | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 14, GLYCEROL, ... | Authors: | Alterio, V, De Simone, G, Monti, S.M. | Deposit date: | 2013-07-24 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors. Biopolymers, 101, 2014
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5O07
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![BU of 5o07 by Molmil](/molmil-images/mine/5o07) | |
6ZR8
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![BU of 6zr8 by Molmil](/molmil-images/mine/6zr8) | |
6ZR9
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![BU of 6zr9 by Molmil](/molmil-images/mine/6zr9) | |
6SDT
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![BU of 6sdt by Molmil](/molmil-images/mine/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
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![BU of 6sds by Molmil](/molmil-images/mine/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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7BI5
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![BU of 7bi5 by Molmil](/molmil-images/mine/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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4QY3
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![BU of 4qy3 by Molmil](/molmil-images/mine/4qy3) | |
2HNC
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![BU of 2hnc by Molmil](/molmil-images/mine/2hnc) | Crystal structure of the human carbonic anhydrase II in complex with the 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor. | Descriptor: | 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Menchise, V, Di Fiore, A, De Simone, G. | Deposit date: | 2006-07-12 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1,3,4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide to human isoform II. Bioorg.Med.Chem.Lett., 16, 2006
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3D0N
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![BU of 3d0n by Molmil](/molmil-images/mine/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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3DRN
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![BU of 3drn by Molmil](/molmil-images/mine/3drn) | |
3CZV
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![BU of 3czv by Molmil](/molmil-images/mine/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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2HL4
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![BU of 2hl4 by Molmil](/molmil-images/mine/2hl4) | Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative | Descriptor: | CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G. | Deposit date: | 2006-07-06 | Release date: | 2007-05-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties Bioorg.Med.Chem.Lett., 17, 2007
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