7K6Z
 
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(4-fluorophenyl)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 (1.657 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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5O07
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5OHH
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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5NYA
 | | Carbonic Anhydrase II Inhibitor RA13 | | Descriptor: | Carbonic anhydrase 2, GLUTARIC ACID, ZINC ION, ... | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-11 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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5NY6
 | | Carbonic Anhydrase II Inhibitor RA12 | | Descriptor: | 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-11 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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7K6X
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(3,5-dimethylphenyl)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 (1.76 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6I
 | | Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.406 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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5NXG
 | | Carbonic Anhydrase II Inhibitor RA1 | | Descriptor: | 2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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5NXP
 | | Carbonic Anhydrase II Inhibitor RA7 | | Descriptor: | 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-10 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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5NXW
 | | Carbonic Anhydrase II Inhibitor RA9 | | Descriptor: | 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | Deposit date: | 2017-05-11 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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7K6K
 | | Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6J
 | | Carbonic Anhydrase II 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: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.755 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6T
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 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 (1.759 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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3V7X
 | | Complex of human carbonic anhydrase II with N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | | Authors: | Mader, P, Brynda, J, Rezacova, P. | | Deposit date: | 2011-12-22 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors.
J.Med.Chem., 55, 2012
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3VBD
 | | Complex of human carbonic anhydrase II with 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide | | Descriptor: | 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Mader, P, Brynda, J, Rezacova, P. | | Deposit date: | 2012-01-02 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors.
J.Med.Chem., 55, 2012
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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: | 2023-11-08 | | 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
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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
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3V2M
 | | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, A. | | Deposit date: | 2011-12-12 | | Release date: | 2012-12-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.471 Å) | | Cite: | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II
To be Published
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3V5G
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3UYN
 | | HCA 3 | | Descriptor: | Carbonic anhydrase 3, ZINC ION | | Authors: | Fisher, Z, McKenna, R. | | Deposit date: | 2011-12-06 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III.
Proteins, 68, 2007
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3V3J
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3V2J
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3V3F
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3UYQ
 | | HCA 3 | | Descriptor: | Carbonic anhydrase 3, ZINC ION | | Authors: | Fisher, Z, McKenna, R. | | Deposit date: | 2011-12-06 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III.
Proteins, 68, 2007
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3V3G
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