7BI5
| Human CA II in complex with benzyl alcohol | 分子名称: | Carbonic anhydrase 2, ZINC ION, phenylmethanol | 著者 | Alterio, V, De Simone, G. | 登録日 | 2021-01-12 | 公開日 | 2021-03-17 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule. Biochem.Biophys.Res.Commun., 548, 2021
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4MO8
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6YQT
| CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE | 分子名称: | 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Alterio, V, De Simone, G, Esposito, D. | 登録日 | 2020-04-18 | 公開日 | 2020-07-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56, 2020
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6YQU
| CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE | 分子名称: | 3~{H}-1,3-benzoxazole-2-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Alterio, V, De Simone, G, Esposito, D. | 登録日 | 2020-04-18 | 公開日 | 2020-07-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.478 Å) | 主引用文献 | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56, 2020
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8C0Q
| Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | 分子名称: | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Alterio, V, De Simone, G, Esposito, D. | 登録日 | 2022-12-19 | 公開日 | 2023-03-08 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | 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
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8C0R
| Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | 分子名称: | Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | 著者 | Alterio, V, De Simone, G, Esposito, D. | 登録日 | 2022-12-19 | 公開日 | 2023-03-08 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | 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
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5J8Z
| Human carbonic anhydrase II in complex with ligand | 分子名称: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | 著者 | Alterio, V, De Simone, G. | 登録日 | 2016-04-08 | 公開日 | 2016-06-29 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors. Bioorg.Med.Chem., 24, 2016
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3IBL
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3IBI
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3IBN
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3IBU
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5LMD
| The crystal structure of hCA II in complex with a benzoxaborole inhibitor | 分子名称: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION | 著者 | De Simone, G, Alterio, V, Esposito, D, Di Fiore, A. | 登録日 | 2016-07-29 | 公開日 | 2016-10-19 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
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6SDT
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1U4N
| Crystal Structure Analysis of the M211S/R215L EST2 mutant | 分子名称: | CARBOXYLESTERASE EST2, SULFATE ION | 著者 | De Simone, G, Menchise, V, Alterio, V, Mandrich, L, Rossi, M, Manco, G, Pedone, C. | 登録日 | 2004-07-26 | 公開日 | 2004-10-05 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | The Crystal Structure of an EST2 Mutant Unveils Structural Insights on the H Group of the Carboxylesterase/Lipase Family. J.Mol.Biol., 343, 2004
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3ML5
| Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide | 分子名称: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION | 著者 | Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G. | 登録日 | 2010-04-16 | 公開日 | 2011-03-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide Bioorg.Med.Chem.Lett., 20, 2010
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1ZE8
| Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor | 分子名称: | 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | 著者 | Menchise, V, De Simone, G, Alterio, V, Di Fiore, A, Pedone, C, Scozzafava, A, Supuran, C.T. | 登録日 | 2005-04-18 | 公開日 | 2005-10-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II J.Med.Chem., 48, 2005
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2HM7
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4X5S
| The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense. | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ... | 著者 | De Simone, G, Alterio, V, Di Fiore, A. | 登録日 | 2014-12-05 | 公開日 | 2015-05-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense. Bioorg.Med.Chem.Lett., 25, 2015
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5FDC
| Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog. | 分子名称: | 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | 著者 | Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T. | 登録日 | 2015-12-16 | 公開日 | 2016-05-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies. Org.Biomol.Chem., 14, 2016
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5FDI
| Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog. | 分子名称: | 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | 著者 | Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T. | 登録日 | 2015-12-16 | 公開日 | 2016-05-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies. Org.Biomol.Chem., 14, 2016
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3T5U
| Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide | 分子名称: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | 著者 | Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G. | 登録日 | 2011-07-28 | 公開日 | 2012-06-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II. Chem.Commun.(Camb.), 47, 2011
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3T5Z
| Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide | 分子名称: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ... | 著者 | Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G. | 登録日 | 2011-07-28 | 公開日 | 2012-06-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II. Chem.Commun.(Camb.), 47, 2011
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4YVY
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5N0D
| Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | 分子名称: | (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Di Fiore, A, De Simone, G. | 登録日 | 2017-02-02 | 公開日 | 2017-05-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides. J. Med. Chem., 60, 2017
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5N0E
| Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | 分子名称: | 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Di Fiore, A, De Simone, G. | 登録日 | 2017-02-02 | 公開日 | 2017-05-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides. J. Med. Chem., 60, 2017
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