8RBP
 
 | | Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-5-sulfamoylbenzamide | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | | 著者 | Manakova, E.N, Smirnov, A, Paketuryte, V, Grazulis, S. | | 登録日 | 2023-12-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system.
Iucrj, 11, 2024
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7AGN
 | | Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide | | 分子名称: | 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide, BICINE, SODIUM ION, ... | | 著者 | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-09-23 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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4Q07
 | | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | | 分子名称: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2014-04-01 | | 公開日 | 2015-01-28 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4Q06
 | | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | | 分子名称: | 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2014-04-01 | | 公開日 | 2015-01-28 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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6KM6
 | | Human Carbonic Anhydrase II native 15 atm CO2 | | 分子名称: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Kim, C.U, Kim, J.K. | | 登録日 | 2019-07-30 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Structural insights into the effect of active-site mutation on the catalytic mechanism of carbonic anhydrase.
Iucrj, 7, 2020
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5SZ6
 | | Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-benzenesulfonamide | | 分子名称: | 4-(3-formylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R. | | 登録日 | 2016-08-12 | | 公開日 | 2016-12-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
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8RAR
 | | Crystal structure of chimeric human carbonic anhydrase IX with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide | | 分子名称: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | | 著者 | Manakova, E.N, Smirnov, A, Paketuryte, V, Grazulis, S. | | 登録日 | 2023-12-01 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system.
Iucrj, 11, 2024
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6KM4
 | | Human Carbonic Anhydrase II native 07 atm CO2 | | 分子名称: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Kim, C.U, Kim, J.K. | | 登録日 | 2019-07-30 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Structural insights into the effect of active-site mutation on the catalytic mechanism of carbonic anhydrase.
Iucrj, 7, 2020
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8AAE
 | | CAII in complex with para-carboran-propylsulfonamid | | 分子名称: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | | 著者 | Brynda, J, Rezacova, P. | | 登録日 | 2022-07-01 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Phys Chem Chem Phys, 25, 2023
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8AA6
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6IC2
 | | Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII | | 分子名称: | Carbonic anhydrase 2, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ZINC ION | | 著者 | Angeli, A, Ferraroni, M, Supuran, C.T, Carta, F. | | 登録日 | 2018-12-01 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated carbonic anhydrases IX and XII.
Chem.Commun.(Camb.), 55, 2019
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7OYR
 | | Carbonic anhydrase II in complex with Hit3-t4 (MH181) | | 分子名称: | Carbonic anhydrase 2, Hit3-t4 (MH181), ZINC ION | | 著者 | Kugler, M, Brynda, J, Rezacova, P. | | 登録日 | 2021-06-24 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
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7OYQ
 | | Carbonic anhydrase II in complex with Hit3-t2 (MH174) | | 分子名称: | Carbonic anhydrase 2, Hit3-t2 (MH174), ZINC ION | | 著者 | Kugler, M, Brynda, J, Rezacova, P. | | 登録日 | 2021-06-24 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
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2NXT
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5JE7
 | | Human carbonic anhydrase II (F131Y) complexed with benzo[d]thiazole-2-sulfonamide | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-17 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6YOL
 | | Meta-Nidocarborane propyl-sulfonamide in complex with CA IX mimic | | 分子名称: | Carbonic anhydrase 2, Meta-Nidocarborane propyl-sulfonamide, ZINC ION | | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | | 登録日 | 2020-04-14 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme.
Chemistry, 26, 2020
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2FOV
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5BYI
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2EU2
 | | Human Carbonic Anhydrase II in complex with novel inhibitors | | 分子名称: | (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE, Carbonic anhydrase 2, ZINC ION | | 著者 | Fisher, S.Z, Govindasamy, L, Boyle, N, Agbandje-McKenna, M, Silverman, D.N, Blackburn, G.M, McKenna, R. | | 登録日 | 2005-10-28 | | 公開日 | 2006-07-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | 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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6KM5
 | | Human Carbonic Anhydrase II native 13 atm CO2 | | 分子名称: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Kim, C.U, Kim, J.K. | | 登録日 | 2019-07-30 | | 公開日 | 2020-08-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.151 Å) | | 主引用文献 | Structural insights into the effect of active-site mutation on the catalytic mechanism of carbonic anhydrase.
Iucrj, 7, 2020
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3RYY
 | | Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | | 分子名称: | Carbonic anhydrase 2, N-propyl-4-sulfamoylbenzamide, ZINC ION | | 著者 | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | | 登録日 | 2011-05-11 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | 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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5NXI
 | | Carbonic Anhydrase II Inhibitor RA2 | | 分子名称: | 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | 著者 | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | | 登録日 | 2017-05-10 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
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4ITO
 | | Human CA II inhibition by novel sulfonamide | | 分子名称: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Aggarwal, M, McKenna, R. | | 登録日 | 2013-01-18 | | 公開日 | 2014-03-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.162 Å) | | 主引用文献 | Human CA II inhibition by novel sulfonamide
To be Published
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3M2Y
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5MJN
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