5BRW
| Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | ACETATE ION, Carbonic anhydrase 2, SULFATE ION, ... | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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3M04
| Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ZINC ION, ... | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | Deposit date: | 2010-03-02 | Release date: | 2011-05-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II To be Published
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6F3B
| Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | Descriptor: | 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M. | Deposit date: | 2017-11-28 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J. Med. Chem., 61, 2018
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4QSB
| Crystal structure of human carbonic anhydrase isozyme II with 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-07-03 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII Plos One, 9, 2014
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3M96
| Crystal structure of human carbonic anhydrase isozyme II with 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide | Descriptor: | 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Grazulis, S, Manakova, E, Golovenko, D. | Deposit date: | 2010-03-20 | Release date: | 2011-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII. Bioorg.Med.Chem., 18, 2010
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3M5S
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3S74
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3SBI
| Crystal structure of human carbonic anhydrase isozyme II with 4-[(2-pyrimidinylsulfanyl)acetyl]benzenesulfonamide | Descriptor: | 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Grazulis, S, Manakova, E, Tamulaitiene, G. | Deposit date: | 2011-06-05 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases. Eur.J.Med.Chem., 51, 2012
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4KNN
| Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, ACETIC ACID, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2013-05-10 | Release date: | 2013-11-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem., 21, 2013
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6WQ8
| Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.405 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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7SUY
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7K6I
| Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, Singh, S, McKenna, R. | Deposit date: | 2020-09-20 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.406 Å) | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212, 2021
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6UGN
| Human Carbonic Anhydrase 2 complexed with SB4-205 | Descriptor: | 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Supuran, C.T, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.406 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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7ONP
| Wild type carbonic anhydrase II with bound IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 2, ... | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | Deposit date: | 2021-05-25 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.408 Å) | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci., 7, 2021
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5E2M
| Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | Deposit date: | 2015-10-01 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem, 12, 2017
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3IBU
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8OMP
| Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI33 | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | Deposit date: | 2023-03-31 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl To Be Published
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6OUE
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6OUB
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6G7A
| Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2018-04-05 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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4WW8
| Crystal structure of human carbonic anhydrase isozyme XII with 4-Propylthiobenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-(propylsulfanyl)benzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-11-10 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry. Biophys.Chem., 205, 2015
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5OHH
| Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2017-07-17 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide To be published
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6QL1
| Crystal structure of chimeric carbonic anhydrase VI with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, BICINE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-01-31 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors. Sci Rep, 9, 2019
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7PUW
| Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4-[(2-phenylethyl)sulfanyl]-5-sulfamoylbenzoate | Descriptor: | 1,2-ETHANEDIOL, Carbonic anhydrase 12, ZINC ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-09-30 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci, 23, 2021
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5LL5
| Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-26 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect, 2017
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