5JEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jeh by Molmil](/molmil-images/mine/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
|
|
5JQ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jq0 by Molmil](/molmil-images/mine/5jq0) | Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7 | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | Deposit date: | 2016-05-04 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
|
|
4X5S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x5s by Molmil](/molmil-images/mine/4x5s) | The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense. | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ... | Authors: | De Simone, G, Alterio, V, Di Fiore, A. | Deposit date: | 2014-12-05 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5IPZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ipz by Molmil](/molmil-images/mine/5ipz) | Crystal structure of human carbonic anhydrase isozyme IV with 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzenesulfonamide | Descriptor: | 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide, Carbonic anhydrase 4, ZINC ION | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2016-03-10 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
|
|
5JQT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jqt by Molmil](/molmil-images/mine/5jqt) | Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ... | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | Deposit date: | 2016-05-05 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
|
|
5J8Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j8z by Molmil](/molmil-images/mine/5j8z) | Human carbonic anhydrase II in complex with ligand | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2016-04-08 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors. Bioorg.Med.Chem., 24, 2016
|
|
8OGD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ogd by Molmil](/molmil-images/mine/8ogd) | Structure of zinc(II) double mutant human carbonic anhydrase II bound to thiocyanate | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, THIOCYANATE ION, ... | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | Deposit date: | 2023-03-20 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase. J.Inorg.Biochem., 244, 2023
|
|
8OGE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8oge by Molmil](/molmil-images/mine/8oge) | Structure of cobalt(II) substituted double mutant human carbonic anhydrase II bound to thiocyanate | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, COBALT (II) ION, Carbonic anhydrase 2, ... | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | Deposit date: | 2023-03-20 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase. J.Inorg.Biochem., 244, 2023
|
|
3FFP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ffp by Molmil](/molmil-images/mine/3ffp) | X ray structure of the complex between carbonic anhydrase II and LC inhibitors | Descriptor: | 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Temperini, C, Crocetti, L, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-12-04 | Release date: | 2009-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A thiabendazole sulfonamide shows potent inhibitory activity against mammalian and nematode alpha-carbonic anhydrases Bioorg.Med.Chem.Lett., 19, 2009
|
|
6D2O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d2o by Molmil](/molmil-images/mine/6d2o) | Beta Carbonic anhydrase in complex with 4-methylimidazole | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | Deposit date: | 2018-04-13 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa. ChemMedChem, 13, 2018
|
|
6G6T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g6t by Molmil](/molmil-images/mine/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
|
|
3E3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e3f by Molmil](/molmil-images/mine/3e3f) | |
6G5U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g5u by Molmil](/molmil-images/mine/6g5u) | Crystal structure of human carbonic anhydrase isozyme XIII with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Carbonic anhydrase 13, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2018-03-30 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
|
|
3HKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hkn by Molmil](/molmil-images/mine/3hkn) | Human carbonic anhydrase II in complex with (2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl) -(1-4)-1,2,3,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosylsulfonamide | Descriptor: | 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranose-(1-4)-(1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | Deposit date: | 2009-05-25 | Release date: | 2009-10-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J.Med.Chem., 52, 2009
|
|
6KLZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6klz by Molmil](/molmil-images/mine/6klz) | Human Carbonic Anhydrase II V143I variant 00 atm CO2 | Descriptor: | BICARBONATE ION, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Kim, C.U, Kim, J.K. | Deposit date: | 2019-07-30 | Release date: | 2020-08-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Structural insights into the effect of active-site mutation on the catalytic mechanism of carbonic anhydrase. Iucrj, 7, 2020
|
|
5DOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dog by Molmil](/molmil-images/mine/5dog) | Crystal structure of human carbonic anhydrase isozyme II with 2-(Benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)thio]benzene- sulfonamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide, BICINE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2015-09-11 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem, 12, 2017
|
|
6G5L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g5l by Molmil](/molmil-images/mine/6g5l) | Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2018-03-29 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
|
|
5DOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5doh by Molmil](/molmil-images/mine/5doh) | Crystal structure of human carbonic anhydrase isozyme II with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | Descriptor: | 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2015-09-11 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem, 12, 2017
|
|
3HKQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hkq by Molmil](/molmil-images/mine/3hkq) | Human carbonic anhydrase II in complex with 1-S-D-Galactopyranosylsulfonamide | Descriptor: | (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Paul, B, Poulsen, S.-A, Hofmann, A. | Deposit date: | 2009-05-25 | Release date: | 2009-10-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J.Med.Chem., 52, 2009
|
|
5N0D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n0d by Molmil](/molmil-images/mine/5n0d) | Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | Descriptor: | (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2017-02-02 | Release date: | 2017-05-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides. J. Med. Chem., 60, 2017
|
|
5N0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n0e by Molmil](/molmil-images/mine/5n0e) | Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | Descriptor: | 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2017-02-02 | Release date: | 2017-05-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides. J. Med. Chem., 60, 2017
|
|
4E3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e3f by Molmil](/molmil-images/mine/4e3f) | |
4E4A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e4a by Molmil](/molmil-images/mine/4e4a) | |
4E3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e3d by Molmil](/molmil-images/mine/4e3d) | |
4CNW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cnw by Molmil](/molmil-images/mine/4cnw) | Surface residue engineering of bovine carbonic anhydrase to an extreme halophilic enzyme for potential application in postcombustion CO2 capture | Descriptor: | CALCIUM ION, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Warden, A, Newman, J, Peat, T.S, Seabrook, S, Williams, M, Dojchinov, G, Haritos, V. | Deposit date: | 2014-01-25 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Rational Engineering of a Mesohalophilic Carbonic Anhydrase to an Extreme Halotolerant Biocatalyst. Nat.Commun., 6, 2015
|
|