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4FL7	The crystal structure of human carbonic anhydrase II in complex with N-(Hydroxy)-benzamide Descriptor: BENZHYDROXAMIC ACID, Carbonic anhydrase 2, GLYCEROL, ... Authors: Di Fiore, A, De Simone, G. Deposit date: 2012-06-14 Release date: 2012-08-15 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Hydroxamate represents a versatile zinc binding group for the development of new carbonic anhydrase inhibitors. Chem.Commun.(Camb.), 48, 2012
4FPT	Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Di Pizio, A, Heine, A, Klebe, G. Deposit date: 2012-06-22 Release date: 2013-07-03 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (0.98 Å) Cite: High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
4FRC	Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ... Authors: Di Pizio, A, Heine, A, Klebe, G. Deposit date: 2012-06-26 Release date: 2013-07-17 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (0.98 Å) Cite: High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
4FU5	Carbonic Anhydrase II in complex with N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ... Authors: Di Pizio, A, Heine, A, Klebe, G. Deposit date: 2012-06-28 Release date: 2013-07-17 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (0.98 Å) Cite: HIgh resolution crystal structures of Carbonic Anhzdrase II in complex with nonvel sulfamide binders To be Published
4FVN	Carbonic Anhydrase II in complex with N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ... Authors: Di Pizio, A, Heine, A, Klebe, G. Deposit date: 2012-06-29 Release date: 2013-07-17 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.05 Å) Cite: HIgh resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
4FVO	Carbonic Anhydrase II in complex with N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Di Pizio, A, Heine, A, Klebe, G. Deposit date: 2012-06-29 Release date: 2013-07-03 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.05 Å) Cite: High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders To be Published
4G0C	Neutron structure of acetazolamide-bound human carbonic anhydrase II reveal molecular details of drug binding. Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, ZINC ION Authors: Fisher, S.Z, McKenna, R, Aggarwal, M. Deposit date: 2012-07-09 Release date: 2012-09-19 Last modified: 2023-09-13 Method: NEUTRON DIFFRACTION (2 Å) Cite: Neutron diffraction of acetazolamide-bound human carbonic anhydrase II reveals atomic details of drug binding. J.Am.Chem.Soc., 134, 2012
4GL1	Structure of H64A/N62L/N67L Human Carbonic Anhydrase II triple mutant Descriptor: Carbonic anhydrase 2, ZINC ION Authors: West, D.M. Deposit date: 2012-08-13 Release date: 2013-09-04 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Hydrophobicity and low pKa impact catalytic efficiency of Human Carbonic Anhydrases To be Published
4HBA	Structural and Catalytic Characterization of a Thermal and Acid Stable Variant of Human Carbonic Anhydrase II Containing an Engineered Disulfide Bond Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION Authors: Boone, C.D, Habibzadegan, A, McKenna, R. Deposit date: 2012-09-27 Release date: 2013-07-31 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.762 Å) Cite: Structural and catalytic characterization of a thermally stable and acid-stable variant of human carbonic anhydrase II containing an engineered disulfide bond. Acta Crystallogr.,Sect.D, 69, 2013
4BCW	Carbonic anhydrase IX mimic in complex with (E)-2-(5-bromo-2- hydroxyphenyl)ethenesulfonic acid Descriptor: (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID, CARBONIC ANHYDRASE 2, ZINC ION Authors: Tars, K, Leitans, J, Kazaks, A. Deposit date: 2012-10-03 Release date: 2013-02-06 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Sulfocoumarins (1,2-Benzoxathiine-2,2-Dioxides): A Class of Potent and Isoform-Selective Inhibitors of Tumor-Associated Carbonic Anhydrases. J.Med.Chem., 56, 2013
4HEY	Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure Descriptor: 4-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION Authors: Aggarwal, M, McKenna, R. Deposit date: 2012-10-04 Release date: 2013-10-23 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles. IUCrJ, 1, 2014
4HEW	Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure Descriptor: 2-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION Authors: Aggarwal, M, McKenna, R. Deposit date: 2012-10-04 Release date: 2013-10-23 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6984 Å) Cite: Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles. IUCrJ, 1, 2014
4HF3	Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure Descriptor: Carbonic anhydrase 2, IMIDAZOLE, ZINC ION Authors: Aggarwal, M, McKenna, R. Deposit date: 2012-10-04 Release date: 2013-10-23 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.1476 Å) Cite: Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles. IUCrJ, 1, 2014
4HEZ	Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure Descriptor: 1-METHYLIMIDAZOLE, Carbonic anhydrase 2, ZINC ION Authors: Aggarwal, M, McKenna, R. Deposit date: 2012-10-04 Release date: 2013-10-23 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.3446 Å) Cite: Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles. IUCrJ, 1, 2014
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
4HT2	Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. Descriptor: 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 12, ... 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 (1.45 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
4HU1	Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. Descriptor: 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... Authors: Smirnov, A, Manakova, E, Grazulis, S. Deposit date: 2012-11-02 Release date: 2013-04-10 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.95 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
4IDR	Human Carbonic Anhydrase II Proton Transfer Double Mutant Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION Authors: Mikulski, R.M, West, D.M. Deposit date: 2012-12-13 Release date: 2012-12-26 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Water Networks in Fast Proton Transfer during Catalysis by Human Carbonic Anhydrase II. Biochemistry, 52, 2013
4ILX	Structure of human carbonic anhydrase II in complex with an adamantyl sulfonamide inhibitor Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Biswas, S, McKenna, R. Deposit date: 2013-01-01 Release date: 2013-02-13 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structural effect of phenyl ring compared to thiadiazole based adamantyl-sulfonamides on carbonic anhydrase inhibition. Bioorg.Med.Chem., 21, 2013
4ITP	Structure of human carbonic anhydrase II bound to a benzene sulfonamide Descriptor: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Biswas, S, McKenna, R. Deposit date: 2013-01-18 Release date: 2014-01-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.697 Å) Cite: Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition. Bioorg.Med.Chem., 21, 2013
4ITO	Human CA II inhibition by novel sulfonamide Descriptor: 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Aggarwal, M, McKenna, R. Deposit date: 2013-01-18 Release date: 2014-03-26 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.162 Å) Cite: Human CA II inhibition by novel sulfonamide To be Published
4IWZ	structure of hCAII in complex with an acetazolamide derivative Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Biswas, S, McKenna, R. Deposit date: 2013-01-24 Release date: 2013-12-11 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.598 Å) Cite: Effect of incorporating a thiophene tail in the scaffold of acetazolamide on the inhibition of human carbonic anhydrase isoforms I, II, IX and XII. Bioorg.Med.Chem.Lett., 23, 2013
3W6I	Crystal structure of 19F probe-labeled hCAI Descriptor: 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene, Carbonic anhydrase 1, ZINC ION Authors: Takaoka, Y, Kioi, Y, Morito, A, Otani, J, Arita, K, Ashihara, E, Ariyoshi, M, Tochio, H, Shirakawa, M, Hamachi, I. Deposit date: 2013-02-14 Release date: 2013-03-13 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.693 Å) Cite: Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR To be published
3W6H	Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide Descriptor: 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 1, ... Authors: Takaoka, Y, Kioi, Y, Morito, A, Otani, J, Arita, K, Ashihara, E, Ariyoshi, M, Tochio, H, Shirakawa, M, Hamachi, I. Deposit date: 2013-02-14 Release date: 2013-03-13 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.964 Å) Cite: Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR To be published
3ZP9	Human Carbonic Anhydrase II as a Scaffold for an Artificial Transfer Hydrogenase Descriptor: CARBONIC ANHYDRASE 2, GLYCEROL, MERCURIBENZOIC ACID, ... Authors: Heinisch, T, Schirmer, T. Deposit date: 2013-02-27 Release date: 2013-10-30 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.31 Å) Cite: Human Carbonic Anhydrase II as Host Protein for the Creation of Artificial Metalloenzymes: The Asymmetric Transfer Hydrogenation of Imines Chem.Sci., 4, 2013

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