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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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
 | | 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
 | | 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
 | | 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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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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6YZR
 | | Carborane nido-butyl-sulfonamide in complex with CA II | | Descriptor: | Carbonic anhydrase 2, Carborane nido-butyl-sulfonamide, ZINC ION | | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | Deposit date: | 2020-05-07 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
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6YZL
 | | Closo-carborane methyl-sulfonamide in complex with CA IX mimic | | Descriptor: | Carbonic anhydrase 2, Carborane methyl-sulfonamide, ZINC ION | | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | Deposit date: | 2020-05-07 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
J Enzyme Inhib Med Chem, 35, 2020
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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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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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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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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
 | | 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
 | | 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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6YKC
 | | Metala-Carborane di-ethyl-sulfonamide (trans isomer) in complex with CA IX mimic | | Descriptor: | CA IX mimic, Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ... | | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | Deposit date: | 2020-04-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX.
Chempluschem, 86, 2021
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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
 | | 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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6LV3
 | | Co- Carbonic Anhydrase II pH 11.0 0 atm CO2 | | Descriptor: | COBALT (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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6LV7
 | | Ni- Carbonic Anhydrase II pH 11.0 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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5NXO
 | | Carbonic Anhydrase II Inhibitor RA6 | | Descriptor: | 4-[(4-nitrophenyl)methyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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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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6YH5
 | | Crystal structure of chimeric carbonic anhydrase XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | | Descriptor: | 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, BENZOIC ACID, Carbonic anhydrase 2, ... | | 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 (1.2 Å) | | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
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6YH8
 | | Crystal structure of chimeric carbonic anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide | | Descriptor: | 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | 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 (1.2 Å) | | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
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5NYA
 | | Carbonic Anhydrase II Inhibitor RA13 | | Descriptor: | Carbonic anhydrase 2, GLUTARIC ACID, ZINC ION, ... | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-11 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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5NXG
 | | Carbonic Anhydrase II Inhibitor RA1 | | Descriptor: | 2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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