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3IBL	The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-sulfamate inhibitor Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CHLORIDE ION, Carbonic anhydrase 2, ... Authors: Alterio, V, De Simone, G. Deposit date: 2009-07-16 Release date: 2009-09-22 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors J.Med.Chem., 52, 2009
1ZFQ	carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Carbonic anhydrase II, ... Authors: Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. Deposit date: 2005-04-20 Release date: 2006-05-23 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.55 Å) Cite: carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor To be Published
6YH9	Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide Descriptor: 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION 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 (1.55 Å) Cite: Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
4KUW	Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-fluorophenylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor Descriptor: 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ... Authors: Ferraroni, M. Deposit date: 2013-05-22 Release date: 2014-06-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: New classes of carbonic anhydrase inhibitors to be published
3D0N	Crystal structure of human carbonic anhydrase XIII Descriptor: ACETATE ION, Carbonic anhydrase 13, GLYCEROL, ... Authors: Di Fiore, A, De Simone, G. Deposit date: 2008-05-02 Release date: 2008-07-29 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide. Proteins, 74, 2008
4E3G	Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors Descriptor: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... Authors: Cohen, S.M, Martin, D.P. Deposit date: 2012-03-09 Release date: 2012-06-27 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors Chem.Commun.(Camb.), 48, 2012
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
5AMG	Three dimensional structure of human carbonic anhydrase II in complex with 2-(Pentylsulfamoyl)-4-sulfamoylbenzoic acid Descriptor: 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID, CARBONIC ANHYDRASE 2, ZINC ION Authors: Leitans, J, Tars, K, Zalubovskis, R. Deposit date: 2015-03-10 Release date: 2015-04-08 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.55 Å) Cite: X-Ray Crystallography-Promoted Drug Design of Carbonic Anhydrase Inhibitors. Chem.Commun.(Camb.), 51, 2015
4JS6	Crystal structure of inhibitor-free hCAII H94D Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION Authors: Martin, D.P, Hann, Z.S, Cohen, S.M. Deposit date: 2013-03-22 Release date: 2013-06-19 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site. Inorg.Chem., 52, 2013
4KV0	Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)pyridine-2-sulfonamide inhibitor Descriptor: 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ... Authors: Ferraroni, M. Deposit date: 2013-05-22 Release date: 2014-06-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Combining the tail and the ring approaches for obtaining potent and isoform-selective carbonic anhydrase inhibitors: solution and X-ray crystallographic studies. Bioorg.Med.Chem., 22, 2014
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
5SZ1	Carbonic anhydrase II in complex with 4-(2-methylphenyl)-benzenesulfonamide Descriptor: 4-(2-methylphenyl)-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 (1.55 Å) Cite: Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity. Chembiochem, 18, 2017
4Q9Y	Crystal structure of 3-methylthiophenol bound to human carbonic anhydrase II Descriptor: 3-methylbenzenethiol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Martin, D.P, Cohen, S.M. Deposit date: 2014-05-02 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
4QIZ	Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor Descriptor: 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... Authors: Manakova, E, Smirnov, A, Grazulis, S. Deposit date: 2014-06-03 Release date: 2015-04-15 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases Chemmedchem, 10, 2015
2HL4	Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative Descriptor: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ... Authors: Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G. Deposit date: 2006-07-06 Release date: 2007-05-22 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties Bioorg.Med.Chem.Lett., 17, 2007
4QJ0	Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor Descriptor: 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... Authors: Manakova, E, Smirnov, A, Grazulis, S. Deposit date: 2014-06-03 Release date: 2015-04-15 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases Chemmedchem, 10, 2015
4QJW	Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor Descriptor: 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... Authors: Smirnov, A, Manakova, E, Grazulis, S. Deposit date: 2014-06-05 Release date: 2015-04-15 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases Chemmedchem, 10, 2015
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
2NMX	Structure of inhibitor binding to Carbonic Anhydrase I Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 1, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ... Authors: Christianson, D.W, Jude, K.M. Deposit date: 2006-10-23 Release date: 2007-04-24 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II J.Am.Chem.Soc., 129, 2007
3V3G	Kinetic and structural studies of thermostabilized mutants of HCA II. Descriptor: CHLORIDE ION, Carbonic anhydrase 2, ZINC ION Authors: Boone, C.D, Fisher, S.Z, McKenna, R. Deposit date: 2011-12-13 Release date: 2012-06-20 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.5581 Å) Cite: Kinetic and structural characterization of thermostabilized mutants of human carbonic anhydrase II. Protein Eng.Des.Sel., 25, 2012
7SV1	Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... Authors: Combs, J.E, McKenna, R. Deposit date: 2021-11-18 Release date: 2022-04-06 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.559 Å) Cite: The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII. J Enzyme Inhib Med Chem, 37, 2022
6OUM	Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB10-580B Descriptor: (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... Authors: Kota, A, McKenna, R. Deposit date: 2019-05-04 Release date: 2020-05-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.559 Å) Cite: Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB10-580B To Be Published
8C0R	Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. Descriptor: Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide Authors: Alterio, V, De Simone, G, Esposito, D. Deposit date: 2022-12-19 Release date: 2023-03-08 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.56 Å) Cite: A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors. Biology (Basel), 12, 2023
5C8I	Joint X-ray/neutron structure of Human Carbonic Anhydrase II in complex with Methazolamide Descriptor: Carbonic anhydrase 2, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ZINC ION Authors: Aggarwal, M, Kovalevsky, A.Y, Fisher, S.Z, McKenna, R. Deposit date: 2015-06-25 Release date: 2016-07-20 Last modified: 2024-03-06 Method: NEUTRON DIFFRACTION (1.56 Å), X-RAY DIFFRACTION Cite: Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug. IUCrJ, 3, 2016
1ZFK	carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase II, GLYCEROL, ... Authors: Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. Deposit date: 2005-04-20 Release date: 2006-05-23 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.56 Å) Cite: carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor To be Published

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