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
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4YGL
| NaClO4--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | Descriptor: | Carbonic anhydrase 2, HYDROXIDE ION, PERCHLORATE 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 (1.51 Å) | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein. J.Am.Chem.Soc., 137, 2015
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3RZ1
| Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide, ... | Authors: | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | Deposit date: | 2011-05-11 | Release date: | 2011-08-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase. J.Am.Chem.Soc., 133, 2011
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4MDL
| Meta Carborane Carbonic Anhydrase Inhibitor | Descriptor: | 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Brynda, J, Mader, P, Rezacova, P, Cigler, P. | Deposit date: | 2013-08-23 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.516 Å) | Cite: | Carborane-based carbonic anhydrase inhibitors. Angew.Chem.Int.Ed.Engl., 52, 2013
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5JN7
| Carbonic Anhydrase II In Complex WITH U-CH3 | Descriptor: | 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | McKenna, R, Mboge, M.Y, Mahon, B.P. | Deposit date: | 2016-04-29 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.517 Å) | Cite: | Carbonic Anhydrase II In Complex WITH U-CH3 To Be Published
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4QK2
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8SAG
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6OUI
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5WGP
| Human Carbonic Anhydrase IX-mimic complexed with AceK | Descriptor: | Acesulfame, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | Deposit date: | 2017-07-14 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms. J. Med. Chem., 61, 2018
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5TY9
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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4RN4
| Human Carbonic anhydrases II in complex with a acetazolamide derivative comprising one hydrophobic and one hydrophilic tail moiety | Descriptor: | 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B, Tanpure, R, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S. | Deposit date: | 2014-10-22 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Carbonic anhydrase inhibitors with dual-tail moieties to match the hydrophobic and hydrophilic halves of the carbonic anhydrase active site. J.Med.Chem., 58, 2015
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3OYS
| Human Carbonic Anhydrase II complexed with 2-{[4-AMINO-3-(3-HYDROXYPROP-1-YN-1-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL]METHYL}-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE | Descriptor: | 2-phenyl-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, R. | Deposit date: | 2010-09-23 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.538 Å) | Cite: | Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV. J.Med.Chem., 54, 2011
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5U0G
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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4N16
| Structure of cholate bound to human carbonic anhydrase II | Descriptor: | CHOLIC ACID, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Boone, C.D, McKenna, R. | Deposit date: | 2013-10-03 | Release date: | 2014-06-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II. Acta Crystallogr.,Sect.D, 70, 2014
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8DJ9
| Carbonic Anhydrase II in complex with Ibuprofen | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ... | Authors: | Combs, J.C, McKenna, R, Andring, J.T. | Deposit date: | 2022-06-30 | Release date: | 2022-11-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Ibuprofen: a weak inhibitor of carbonic anhydrase II. Acta Crystallogr.,Sect.F, 78, 2022
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2CBA
| STRUCTURE OF NATIVE AND APO CARBONIC ANHYDRASE II AND SOME OF ITS ANION-LIGAND COMPLEXES | Descriptor: | CARBONIC ANHYDRASE II, ZINC ION | Authors: | Hakansson, K, Carlsson, M, Svensson, L.A, Liljas, A. | Deposit date: | 1992-06-01 | Release date: | 1993-10-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure of native and apo carbonic anhydrase II and structure of some of its anion-ligand complexes. J.Mol.Biol., 227, 1992
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4Q90
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6CJV
| Carbonic anhydrase IX-mimic in complex with sucralose | Descriptor: | 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION | Authors: | Lomelino, C.L, Murray, A.B, McKenna, R. | Deposit date: | 2018-02-26 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.547 Å) | Cite: | Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. ACS Med Chem Lett, 9, 2018
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3U3A
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6H34
| The crystal structure of human carbonic anhydrase II in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | Deposit date: | 2018-07-17 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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5AMG
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4Q81
| Crystal structure of 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione bound to human carbonic anhydrase II | Descriptor: | 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Martin, D.P, Cohen, S.M. | Deposit date: | 2014-04-25 | Release date: | 2015-03-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Exploring the influence of the protein environment on metal-binding pharmacophores. J.Med.Chem., 57, 2014
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4Q9Y
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4MDM
| Nido-Carborane Carbonic Anhydrase Inhibitor | Descriptor: | 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Mader, P, Rezacova, P, Cigler, P, Gruner, B. | Deposit date: | 2013-08-23 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Carborane-based carbonic anhydrase inhibitors. Angew.Chem.Int.Ed.Engl., 52, 2013
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5CLU
| THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH A SACCHARINE DERIVATIVE | Descriptor: | (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | D'Ambrosio, K, De Simone, G. | Deposit date: | 2015-07-16 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases. Chemistry, 22, 2016
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