7Q0C
| Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate | Descriptor: | ACETATE ION, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2021-10-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 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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6YH7
| Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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5LL4
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5LLG
| Crystal structure of human carbonic anhydrase isozyme II with 4-Propylthiobenzenesulfonamide | Descriptor: | 4-(propylsulfanyl)benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-07-27 | Release date: | 2017-08-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding. PeerJ, 6, 2018
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6G6T
| Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide | Descriptor: | BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2018-04-03 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.12 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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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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8FR4
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6OTK
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6RRG
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-17 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.127 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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5EKJ
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7QGZ
| Human carbonic anhydrase II in complex with Methyl 3-((4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoate | Descriptor: | Carbonic anhydrase 2, ZINC ION, methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate | 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 (1.13 Å) | Cite: | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases. Pharmaceuticals, 15, 2022
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7U5W
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6SG0
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5JEH
| Human carbonic anhydrase II (L198A) 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 (1.13 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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8EMU
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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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4RUY
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4RUX
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6S9G
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.14 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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4HF3
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4Q07
| Crystal structure of chimeric carbonic anhydrase IX with inhibitor | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, 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 (1.15 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4Q06
| Crystal structure of chimeric carbonic anhydrase IX with inhibitor | Descriptor: | 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, 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 (1.15 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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7OYR
| Carbonic anhydrase II in complex with Hit3-t4 (MH181) | Descriptor: | Carbonic anhydrase 2, Hit3-t4 (MH181), ZINC ION | Authors: | Kugler, M, Brynda, J, Rezacova, P. | Deposit date: | 2021-06-24 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7OYQ
| Carbonic anhydrase II in complex with Hit3-t2 (MH174) | Descriptor: | Carbonic anhydrase 2, Hit3-t2 (MH174), ZINC ION | Authors: | Kugler, M, Brynda, J, Rezacova, P. | Deposit date: | 2021-06-24 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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7AGN
| Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide | Descriptor: | 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide, BICINE, SODIUM ION, ... | Authors: | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-09-23 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases. Eur.Biophys.J., 50, 2021
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