5JG5
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![BU of 5jg5 by Molmil](/molmil-images/mine/5jg5) | Human carbonic anhydrase II (V121T/F131Y) complexed with benzo[d]thiazole-2-sulfonamide | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | Deposit date: | 2016-04-19 | Release date: | 2017-01-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. Angew. Chem. Int. Ed. Engl., 56, 2017
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7QGX
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![BU of 7qgx by Molmil](/molmil-images/mine/7qgx) | Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid | Descriptor: | 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, MALONATE ION, ... | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-12-10 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases. Pharmaceuticals, 15, 2022
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5JEG
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![BU of 5jeg by Molmil](/molmil-images/mine/5jeg) | Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | Deposit date: | 2016-04-18 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. Angew. Chem. Int. Ed. Engl., 56, 2017
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5JEP
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![BU of 5jep by Molmil](/molmil-images/mine/5jep) | Human carbonic anhydrase II (T199S) complexed with benzo[d]thiazole-2-sulfonamide | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | Deposit date: | 2016-04-18 | Release date: | 2017-01-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. Angew. Chem. Int. Ed. Engl., 56, 2017
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6B4D
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![BU of 6b4d by Molmil](/molmil-images/mine/6b4d) | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2017-09-26 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.196 Å) | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors. ACS Med Chem Lett, 8, 2017
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6I2F
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![BU of 6i2f by Molmil](/molmil-images/mine/6i2f) | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6LUU
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![BU of 6luu by Molmil](/molmil-images/mine/6luu) | apo- Carbonic Anhydrase II pH 7.8 0 atm CO2 | Descriptor: | Carbonic anhydrase 2, GLYCEROL | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LUZ
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![BU of 6luz by Molmil](/molmil-images/mine/6luz) | Zn- Carbonic Anhydrase II pH 11.0 20 atm CO2 | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV6
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![BU of 6lv6 by Molmil](/molmil-images/mine/6lv6) | Ni- Carbonic Anhydrase II pH 7.8 20 atm CO2 | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, Carbonic anhydrase 2, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6R6F
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![BU of 6r6f by Molmil](/molmil-images/mine/6r6f) | Crystal structure of human carbonic anhydrase isozyme II with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-03-27 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020
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6LUV
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![BU of 6luv by Molmil](/molmil-images/mine/6luv) | apo- Carbonic Anhydrase II pH 7.8 20 atm CO2 | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV8
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![BU of 6lv8 by Molmil](/molmil-images/mine/6lv8) | Ni- Carbonic Anhydrase II pH 11.0 20 atm CO2 | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, Carbonic anhydrase 2, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV4
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![BU of 6lv4 by Molmil](/molmil-images/mine/6lv4) | Co- Carbonic Anhydrase II pH 11.0 20 atm CO2 | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, COBALT (II) ION, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LUW
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![BU of 6luw by Molmil](/molmil-images/mine/6luw) | Zn- Carbonic Anhydrase II pH 7.8 0 atm CO2 | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV2
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![BU of 6lv2 by Molmil](/molmil-images/mine/6lv2) | Co- Carbonic Anhydrase II pH 7.8 20 atm CO2 | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, COBALT (II) ION, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LUX
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![BU of 6lux by Molmil](/molmil-images/mine/6lux) | Zn- Carbonic Anhydrase II pH 7.8 20 atm CO2 | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV1
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![BU of 6lv1 by Molmil](/molmil-images/mine/6lv1) | Co- Carbonic Anhydrase II pH 7.8 0 atm CO2 | Descriptor: | BICARBONATE ION, COBALT (II) ION, Carbonic anhydrase 2, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LVA
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![BU of 6lva by Molmil](/molmil-images/mine/6lva) | Cu- Carbonic Anhydrase II pH 7.8 20 atm CO2 | Descriptor: | CARBON DIOXIDE, COPPER (II) ION, Carbonic anhydrase 2, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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5MSA
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![BU of 5msa by Molmil](/molmil-images/mine/5msa) | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, CITRIC ACID, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2017-01-02 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structure of human carbonic anhydrase
isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide To be published
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6LV9
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![BU of 6lv9 by Molmil](/molmil-images/mine/6lv9) | Cu- Carbonic Anhydrase II pH 7.8 0 atm CO2 | Descriptor: | COPPER (II) ION, Carbonic anhydrase 2, GLYCEROL | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6YOI
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![BU of 6yoi by Molmil](/molmil-images/mine/6yoi) | Meta-Carborane di-propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Meta-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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4Q09
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![BU of 4q09 by Molmil](/molmil-images/mine/4q09) | Crystal structure of chimeric carbonic anhydrase XII with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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6LUY
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![BU of 6luy by Molmil](/molmil-images/mine/6luy) | Zn- Carbonic Anhydrase II pH 11.0 0 atm CO2 | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6LV5
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![BU of 6lv5 by Molmil](/molmil-images/mine/6lv5) | Ni- Carbonic Anhydrase II pH 7.8 0 atm CO2 | Descriptor: | Carbonic anhydrase 2, GLYCEROL, NICKEL (II) ION | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2020-02-02 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Elucidating the role of metal ions in carbonic anhydrase catalysis. Nat Commun, 11, 2020
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6YO2
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![BU of 6yo2 by Molmil](/molmil-images/mine/6yo2) | Meta-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Meta-Carborane propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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