4WR7
 
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, ACETATE ION, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-10-23 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 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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4WUQ
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide, Carbonic anhydrase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-11-03 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 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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5E2N
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | 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 (1.53 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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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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5LLH
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-(1,3-Benzothiazol-2-ylthio)-2,3,5,6-tetrafluorobenzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, BICINE, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2016-07-27 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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5LLC
 | | Crystal structure of human carbonic anhydrase isozyme II with 3-(Methylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2016-07-27 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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5LLE
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-(1-Adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, BICINE, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2016-07-27 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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5OGJ
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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4QSI
 | | Crystal structure of human carbonic anhydrase isozyme II with 5-{[(4-tert-buthyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-2-chlorobenzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-07-04 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 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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4QJ0
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-03 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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4QIY
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-03 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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4QIZ
 | | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-03 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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4QJP
 | | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-06-04 | | Release date: | 2015-04-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Chemmedchem, 10, 2015
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2FQZ
 | | Metal-depleted Ecl18kI in complex with uncleaved DNA | | Descriptor: | DNA STRAND 1, DNA STRAND 2, R.Ecl18kI | | Authors: | Bochtler, M, Szczepanowski, R.H, Tamulaitis, G, Grazulis, S, Czapinska, H, Manakova, E, Siksnys, V. | | Deposit date: | 2006-01-18 | | Release date: | 2006-06-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nucleotide flips determine the specificity of the Ecl18kI restriction endonuclease
Embo J., 25, 2006
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6GHC
 | | Modification dependent EcoKMcrA restriction endonuclease | | Descriptor: | 5-methylcytosine-specific restriction enzyme A, ZINC ION | | Authors: | Czapinska, H, Kowalska, M, Zagorskaite, E, Manakova, E, Xu, S, Siksnys, V, Sasnauskas, G, Bochtler, M. | | Deposit date: | 2018-05-07 | | Release date: | 2018-08-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Activity and structure of EcoKMcrA.
Nucleic Acids Res., 46, 2018
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3M98
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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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4WW6
 | | Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICINE, ... | | 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 (1.06 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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3M3X
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-{2-[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide | | Descriptor: | 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Grazulis, S, Manakova, E, Golovenko, D. | | Deposit date: | 2010-03-10 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | 4-[N-(Substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII
Bioorg.Med.Chem., 18, 2010
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3M5E
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide | | Descriptor: | 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Grazulis, S, Manakova, E, Golovenko, D. | | Deposit date: | 2010-03-12 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 4-[N-(Substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII
Bioorg.Med.Chem., 18, 2010
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5EHE
 | | Crystal structure of human carbonic anhydrase isozyme II with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2015-10-28 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 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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5LLA
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, CITRIC ACID, ... | | 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 (1.5 Å) | | Cite: | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
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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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5LL4
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1XCK
 | | Crystal structure of apo GroEL | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 60 kDa chaperonin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bartolucci, C, Lamba, D, Grazulis, S, Manakova, E, Heumann, H. | | Deposit date: | 2004-09-02 | | Release date: | 2005-10-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Crystal structure of wild-type chaperonin GroEL
J.Mol.Biol., 354, 2005
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