4YGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ygk by Molmil](/molmil-images/mine/4ygk) | NaSCN--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | Descriptor: | Carbonic anhydrase 2, HYDROXIDE ION, THIOCYANATE ION, ... | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | Deposit date: | 2015-02-26 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein. J.Am.Chem.Soc., 137, 2015
|
|
4Z1E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z1e by Molmil](/molmil-images/mine/4z1e) | Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV) | Descriptor: | 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Pospisilova, K, Rezacova, P, Pachl, P. | Deposit date: | 2015-03-27 | Release date: | 2015-08-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms. Eur.J.Med.Chem., 102, 2015
|
|
4Z0Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z0q by Molmil](/molmil-images/mine/4z0q) | Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV) | Descriptor: | 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Pospisilova, K, Rezacova, P, Pachl, P. | Deposit date: | 2015-03-26 | Release date: | 2015-08-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms. Eur.J.Med.Chem., 102, 2015
|
|
4Z1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z1j by Molmil](/molmil-images/mine/4z1j) | Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV) | Descriptor: | 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Pospisilova, K, Rezacova, P, Pachl, P. | Deposit date: | 2015-03-27 | Release date: | 2015-08-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms. Eur.J.Med.Chem., 102, 2015
|
|
4YXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yxi by Molmil](/molmil-images/mine/4yxi) | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-23 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. J.Med.Chem., 59, 2016
|
|
4YXU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yxu by Molmil](/molmil-images/mine/4yxu) | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-23 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. J.Med.Chem., 59, 2016
|
|
4YGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ygj by Molmil](/molmil-images/mine/4ygj) | NaBr--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | Descriptor: | BROMIDE ION, Carbonic anhydrase 2, ZINC ION | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | Deposit date: | 2015-02-26 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein. J.Am.Chem.Soc., 137, 2015
|
|
4YGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ygn by Molmil](/molmil-images/mine/4ygn) | NaI--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | Descriptor: | Carbonic anhydrase 2, IODIDE ION, ZINC ION | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | Deposit date: | 2015-02-26 | Release date: | 2015-03-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein. J.Am.Chem.Soc., 137, 2015
|
|
4ZWY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zwy by Molmil](/molmil-images/mine/4zwy) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
|
|
4ZX1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zx1 by Molmil](/molmil-images/mine/4zx1) | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | Deposit date: | 2015-05-20 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
|
|
5AMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5amg by Molmil](/molmil-images/mine/5amg) | |
5AML
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aml by Molmil](/molmil-images/mine/5aml) | |
5BRV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5brv by Molmil](/molmil-images/mine/5brv) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | 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: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
|
|
6G3Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g3q by Molmil](/molmil-images/mine/6g3q) | Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | Authors: | Ferraroni, M, Supuran, C.T, Angeli, A. | Deposit date: | 2018-03-26 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases. ACS Med Chem Lett, 9, 2018
|
|
3TVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tvo by Molmil](/molmil-images/mine/3tvo) | |
6G9U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g9u by Molmil](/molmil-images/mine/6g9u) | |
3TVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tvn by Molmil](/molmil-images/mine/3tvn) | Human Carbonic Anhydrase II Proton Transfer Mutant | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Mikulski, R.L, West, D.M, Sippel, K.H, Avvaru, B.S, Chingkuang, T, McKenna, R. | Deposit date: | 2011-09-20 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.497 Å) | Cite: | Water Networks in Fast Proton Transfer during Catalysis by Human Carbonic Anhydrase II. Biochemistry, 52, 2013
|
|
4ILX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ilx by Molmil](/molmil-images/mine/4ilx) | |
6G3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g3v by Molmil](/molmil-images/mine/6g3v) | Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | Descriptor: | Carbonic anhydrase 1, GLYCEROL, ZINC ION, ... | Authors: | Ferraroni, M, Supuran, C.T, Angeli, A. | Deposit date: | 2018-03-26 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases. ACS Med Chem Lett, 9, 2018
|
|
6G7A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g7a by Molmil](/molmil-images/mine/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
|
|
3T84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3t84 by Molmil](/molmil-images/mine/3t84) | |
6G98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g98 by Molmil](/molmil-images/mine/6g98) | |
6GDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gdc by Molmil](/molmil-images/mine/6gdc) | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-04-23 | Release date: | 2019-05-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.079 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
|
|
3T5U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3t5u by Molmil](/molmil-images/mine/3t5u) | Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | Authors: | Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G. | Deposit date: | 2011-07-28 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II. Chem.Commun.(Camb.), 47, 2011
|
|
3T85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3t85 by Molmil](/molmil-images/mine/3t85) | |