8CR0
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![BU of 8cr0 by Molmil](/molmil-images/mine/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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8C0Q
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![BU of 8c0q by Molmil](/molmil-images/mine/8c0q) | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | Descriptor: | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2022-12-19 | Release date: | 2023-03-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors. Biology (Basel), 12, 2023
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8C0R
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![BU of 8c0r by Molmil](/molmil-images/mine/8c0r) | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | Descriptor: | Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2022-12-19 | Release date: | 2023-03-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors. Biology (Basel), 12, 2023
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6H36
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![BU of 6h36 by Molmil](/molmil-images/mine/6h36) | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H38
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![BU of 6h38 by Molmil](/molmil-images/mine/6h38) | The crystal structure of human carbonic anhydrase VII in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H37
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![BU of 6h37 by Molmil](/molmil-images/mine/6h37) | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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7NTB
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![BU of 7ntb by Molmil](/molmil-images/mine/7ntb) | |
3BET
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![BU of 3bet by Molmil](/molmil-images/mine/3bet) | Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution | Descriptor: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2007-11-20 | Release date: | 2008-10-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents J.Med.Chem., 51, 2008
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8Q3U
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![BU of 8q3u by Molmil](/molmil-images/mine/8q3u) | Crystal structure of a fentanyl derivative in complex with human CA VII | Descriptor: | Carbonic anhydrase 7, GLYCEROL, ZINC ION, ... | Authors: | Alterio, V, Di Fiore, A, De Simone, G. | Deposit date: | 2023-08-04 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of a novel series of potent carbonic anhydrase inhibitors with selective affinity for mu Opioid receptor for Safer and long-lasting analgesia. Eur.J.Med.Chem., 260, 2023
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7P1A
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![BU of 7p1a by Molmil](/molmil-images/mine/7p1a) | Carbonic Anhydrase VII Sultam Based Inhibitors | Descriptor: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | Authors: | D'Ambrosio, K, De Simone, G. | Deposit date: | 2021-07-01 | Release date: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain. Eur.J.Med.Chem., 227, 2021
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1ZE8
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![BU of 1ze8 by Molmil](/molmil-images/mine/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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4G07
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![BU of 4g07 by Molmil](/molmil-images/mine/4g07) | |
4G7A
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![BU of 4g7a by Molmil](/molmil-images/mine/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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![BU of 4g09 by Molmil](/molmil-images/mine/4g09) | |
3UK8
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![BU of 3uk8 by Molmil](/molmil-images/mine/3uk8) | |
6XXT
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![BU of 6xxt by Molmil](/molmil-images/mine/6xxt) | |
2AYT
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![BU of 2ayt by Molmil](/molmil-images/mine/2ayt) | The crystal structure of a protein disulfide oxidoreductase from aquifex aeolicus | Descriptor: | GLYCEROL, SULFATE ION, glutaredoxin-like protein | Authors: | Pedone, E, D'Ambrosio, K, De Simone, G, Rossi, M, Pedone, C, Bartolucci, S. | Deposit date: | 2005-09-08 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insights on a new PDI-like family: structural and functional analysis of a protein disulfide oxidoreductase from the bacterium Aquifex aeolicus J.Mol.Biol., 356, 2006
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2HM7
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![BU of 2hm7 by Molmil](/molmil-images/mine/2hm7) | |
7UUZ
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![BU of 7uuz by Molmil](/molmil-images/mine/7uuz) | Structure of the sodium/iodide symporter (NIS) in complex with perrhenate and sodium | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, PERRHENATE, SODIUM ION, ... | Authors: | Ravera, S, Nicola, J.P, Salazar-De Simone, G, Sigworth, F, Karakas, E, Amzel, L.M, Bianchet, M, Carrasco, N. | Deposit date: | 2022-04-29 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural insights into the mechanism of the sodium/iodide symporter. Nature, 612, 2022
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7UUY
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![BU of 7uuy by Molmil](/molmil-images/mine/7uuy) | Structure of the sodium/iodide symporter (NIS) | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, Sodium/iodide cotransporter | Authors: | Ravera, S, Nicola, J.P, Salazar-De Simone, G, Sigworth, F, Karakas, E, Amzel, L.M, Bianchet, M, Carrasco, N. | Deposit date: | 2022-04-29 | Release date: | 2022-12-21 | Last modified: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into the mechanism of the sodium/iodide symporter. Nature, 612, 2022
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7UV0
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![BU of 7uv0 by Molmil](/molmil-images/mine/7uv0) | Structure of the sodium/iodide symporter (NIS) in complex with iodide and sodium | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, IODIDE ION, SODIUM ION, ... | Authors: | Ravera, S, Nicola, J.P, Salazar-De Simone, G, Sigworth, F, Karakas, E, Amzel, L.M, Bianchet, M, Carrasco, N. | Deposit date: | 2022-04-29 | Release date: | 2022-12-21 | Last modified: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the mechanism of the sodium/iodide symporter. Nature, 612, 2022
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6H2Z
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![BU of 6h2z by Molmil](/molmil-images/mine/6h2z) | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H33
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![BU of 6h33 by Molmil](/molmil-images/mine/6h33) | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide. | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H34
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![BU of 6h34 by Molmil](/molmil-images/mine/6h34) | The crystal structure of human carbonic anhydrase II in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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5CJF
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![BU of 5cjf by Molmil](/molmil-images/mine/5cjf) | The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor. | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2015-07-14 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors. J.Med.Chem., 58, 2015
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