5JEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jeg by Molmil](/molmil-images/mine/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
|
|
5JEP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jep by Molmil](/molmil-images/mine/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
|
|
6B4D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b4d by Molmil](/molmil-images/mine/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
|
|
6I2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2f by Molmil](/molmil-images/mine/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
|
|
6T7U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6YZR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yzr by Molmil](/molmil-images/mine/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
|
|
6YH5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yh5 by Molmil](/molmil-images/mine/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
|
|
6YH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yh8 by Molmil](/molmil-images/mine/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
|
|
6YZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yzl by Molmil](/molmil-images/mine/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
|
|
6YZJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yzj by Molmil](/molmil-images/mine/6yzj) | Closo-carborane ethyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane ethyl-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
|
|
5NYA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nya by Molmil](/molmil-images/mine/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
|
|
5NXG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nxg by Molmil](/molmil-images/mine/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
|
|
6QFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qfw by Molmil](/molmil-images/mine/6qfw) | Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase) | Descriptor: | 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide, Carbonic anhydrase 2, IRIDIUM ION, ... | Authors: | Rebelein, J.G. | Deposit date: | 2019-01-10 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis, 9, 2019
|
|
7Y2E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2e by Molmil](/molmil-images/mine/7y2e) | |
7Y2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2u by Molmil](/molmil-images/mine/7y2u) | |
7Y2C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2c by Molmil](/molmil-images/mine/7y2c) | |
7Y2S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2s by Molmil](/molmil-images/mine/7y2s) | |
7Y2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2f by Molmil](/molmil-images/mine/7y2f) | |
7Y2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2v by Molmil](/molmil-images/mine/7y2v) | |
7Y2H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2h by Molmil](/molmil-images/mine/7y2h) | |
7Y2R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2r by Molmil](/molmil-images/mine/7y2r) | |
7Y2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2w by Molmil](/molmil-images/mine/7y2w) | |
7Y2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2a by Molmil](/molmil-images/mine/7y2a) | |
7Y2T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2t by Molmil](/molmil-images/mine/7y2t) | |
7Y2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y2g by Molmil](/molmil-images/mine/7y2g) | |