6SX9
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![BU of 6sx9 by Molmil](/molmil-images/mine/6sx9) | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-25 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6T4O
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![BU of 6t4o by Molmil](/molmil-images/mine/6t4o) | Human Carbonic anhydrase II bound by 3,5-dimethylbenzenesulfonamide | Descriptor: | 3,5-dimethylbenzenesulfonamide, BICINE, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.133 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6SKT
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![BU of 6skt by Molmil](/molmil-images/mine/6skt) | |
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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6R6J
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![BU of 6r6j by Molmil](/molmil-images/mine/6r6j) | Crystal structure of human carbonic anhydrase isozyme II with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020
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6T7U
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![BU of 6t7u by Molmil](/molmil-images/mine/6t7u) | Carborane inhibitor of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, Carborane inhibitor, ZINC ION | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | Deposit date: | 2019-10-23 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX. Eur.J.Med.Chem., 200, 2020
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6RVK
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![BU of 6rvk by Molmil](/molmil-images/mine/6rvk) | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)- | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2019-05-31 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. J Enzyme Inhib Med Chem, 34, 2019
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6RH4
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![BU of 6rh4 by Molmil](/molmil-images/mine/6rh4) | Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-nitrobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-18 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.948 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RHJ
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![BU of 6rhj by Molmil](/molmil-images/mine/6rhj) | Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide | Descriptor: | 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-04-21 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6RG4
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![BU of 6rg4 by Molmil](/molmil-images/mine/6rg4) | Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzyl-4-methylpiperazin-1-yl)benzenesulfonamide | Descriptor: | 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | Deposit date: | 2019-04-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6T81
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![BU of 6t81 by Molmil](/molmil-images/mine/6t81) | Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide. | Descriptor: | AZIDE ION, BICINE, SODIUM ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-23 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6T9Z
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![BU of 6t9z by Molmil](/molmil-images/mine/6t9z) | Nidocarborane inhibitor of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, Nidocarborane, ... | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | Deposit date: | 2019-10-29 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX. Eur.J.Med.Chem., 200, 2020
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6T4N
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![BU of 6t4n by Molmil](/molmil-images/mine/6t4n) | Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide | Descriptor: | 2,4,6-trimethylbenzenesulfonamide, 2-piperazin-1-ylethanol, BICINE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6RVL
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![BU of 6rvl by Molmil](/molmil-images/mine/6rvl) | Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2019-05-31 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. J Enzyme Inhib Med Chem, 34, 2019
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6RVF
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![BU of 6rvf by Molmil](/molmil-images/mine/6rvf) | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2019-05-31 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. J Enzyme Inhib Med Chem, 34, 2019
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6RZX
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![BU of 6rzx by Molmil](/molmil-images/mine/6rzx) | Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA | Descriptor: | 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Kugler, M, Brynda, J, Rezacova, P. | Deposit date: | 2019-06-13 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA). SLAS Discov, 25, 2020
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6SG0
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![BU of 6sg0 by Molmil](/molmil-images/mine/6sg0) | |
6TL6
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![BU of 6tl6 by Molmil](/molmil-images/mine/6tl6) | |
6T5C
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![BU of 6t5c by Molmil](/molmil-images/mine/6t5c) | Human Carbonic anhydrase II bound by anthracene-9-sulfonamide | Descriptor: | BICINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-15 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6T5P
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![BU of 6t5p by Molmil](/molmil-images/mine/6t5p) | Human Carbonic anhydrase XII bound by 3,5-Di-tert-butylbenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 3,5-di~{tert}-butylbenzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-16 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6T4P
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![BU of 6t4p by Molmil](/molmil-images/mine/6t4p) | Human Carbonic anhydrase II bound by napthalene-1-sulfonamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6ROE
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![BU of 6roe by Molmil](/molmil-images/mine/6roe) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.939 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RNP
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![BU of 6rnp by Molmil](/molmil-images/mine/6rnp) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,5-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-09 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RPS
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![BU of 6rps by Molmil](/molmil-images/mine/6rps) | X-ray crystal structure of carbonic anhydrase XII complexed with a theranostic monoclonal antibody fragment | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | Authors: | Alterio, V, Esposito, D, De Simone, G. | Deposit date: | 2019-05-14 | Release date: | 2019-11-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Biochemical and Structural Insights into Carbonic Anhydrase XII/Fab6A10 Complex. J.Mol.Biol., 431, 2019
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6RG5
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![BU of 6rg5 by Molmil](/molmil-images/mine/6rg5) | |