3DVC
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3DC9
| Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Genis, C, Sippel, K.H, Case, N, Govindasamy, L, Agbandje-Mckenna, M, Mckenna, R. | Deposit date: | 2008-06-03 | Release date: | 2009-03-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design of a carbonic anhydrase IX active-site mimic to screen inhibitors for possible anticancer properties Biochemistry, 48, 2009
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3OY0
| Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL | Descriptor: | (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, R. | Deposit date: | 2010-09-22 | Release date: | 2011-08-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 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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4K13
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3U47
| Human Carbonic Anhydrase II V143L | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION | Authors: | West, D, Mckenna, R. | Deposit date: | 2011-10-07 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural modification of the hydrophobic pocket of Human Carbonic Anhydrase II To be Published
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4LHI
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3S72
| The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | Descriptor: | 1H-benzimidazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Snyder, P.W, Heroux, A, Whitesides, G.W. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase. Proc.Natl.Acad.Sci.USA, 108, 2011
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3RYX
| Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | Descriptor: | Carbonic anhydrase 2, N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide, ZINC ION | 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 (1.6 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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4HT0
| Crystal structure of human carbonic anhydrase isozyme II with the inhibitor. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2012-10-31 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem., 21, 2013
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4IDR
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4Q7V
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3R16
| Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Biswas, S, McKenna, R, Supuran, C.T. | Deposit date: | 2011-03-09 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms. Bioorg.Med.Chem., 19, 2011
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2POU
| The crystal structure of the human carbonic anhydrase II in complex with 4,5-dichloro-benzene-1,3-disulfonamide | Descriptor: | 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2007-04-27 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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3S76
| The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | Descriptor: | 1H-imidazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Snyder, P.W, Heroux, A, Whitesides, G.W. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase. Proc.Natl.Acad.Sci.USA, 108, 2011
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2POV
| The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide | Descriptor: | 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2007-04-27 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
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2EU3
| Human Carbonic anhydrase II in complex with novel inhibitors | Descriptor: | 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Fisher, S.Z, Govindasamy, L, Boyle, N, Agbandje-McKenna, M, Silverman, D.N, Blackburn, G.M, McKenna, R. | Deposit date: | 2005-10-28 | Release date: | 2006-07-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray crystallographic studies reveal that the incorporation of spacer groups in carbonic anhydrase inhibitors causes alternate binding modes. Acta Crystallogr.,Sect.F, 62, 2006
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5W8B
| Carbonic anhydrase II in complex with activating histamine pyridinium derivative | Descriptor: | 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Bhatt, A, Ilies, M, McKenna, R. | Deposit date: | 2017-06-21 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Crystal Structure of Carbonic Anhydrase II in Complex with an Activating Ligand: Implications in Neuronal Function. Mol. Neurobiol., 55, 2018
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7K6U
| Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | Descriptor: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, Singh, S, McKenna, R. | Deposit date: | 2020-09-21 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.605 Å) | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212, 2021
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7JO0
| Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propionamide | Descriptor: | Carbonic anhydrase 2, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, ZINC ION | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.607 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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8QHJ
| Human Carbonic Anhydrase XII mimic in complex with Lasamide (2,4-Dichloro-5-sulfamoyl benzoic acid) | Descriptor: | 2,4-dichloro-5-sulfamoylbenzoic acid, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Baroni, C, Ferraroni, M, Carta, F. | Deposit date: | 2023-09-08 | Release date: | 2024-09-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Human Carbonic Anhydrase XII mimic in complex with Lasamide (2,4-Dichloro-5-sulfamoyl benzoic acid) To Be Published
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8EM3
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4ZWZ
| Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | 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 (1.62 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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6B5A
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6EEH
| Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-14 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.629 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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5SZ0
| Carbonic anhydrase II in complex with 4-(phenyl)-benzenesulfonamide | Descriptor: | 4-(phenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R. | Deposit date: | 2016-08-12 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity. Chembiochem, 18, 2017
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