6GM9
| Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | 分子名称: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-05-24 | 公開日 | 2019-06-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.089 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6OE1
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6OE0
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6ODZ
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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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6GXB
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6GXE
| Carbonic Anhydrase CAIX mimic in complex with inhibitor JS14 | 分子名称: | 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Brynda, J, Rezacova, P, Pospisilova, K. | 登録日 | 2018-06-27 | 公開日 | 2019-05-08 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Inhibitor-Polymer Conjugates as a Versatile Tool for Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms Acs Omega, 2019
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6GDC
| Human Carbonic Anhydrase II in complex with Benzenesulfonamide | 分子名称: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2018-04-23 | 公開日 | 2019-05-01 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.079 Å) | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6QFV
| Human carbonic anhydrase II with bound IrCp* complex (cofactor 8) to generate an artificial transfer hydrogenase (ATHase) | 分子名称: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, SULFATE ION, ... | 著者 | Rebelein, J.G. | 登録日 | 2019-01-10 | 公開日 | 2019-04-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis, 9, 2019
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6QFW
| Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase) | 分子名称: | 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide, Carbonic anhydrase 2, IRIDIUM ION, ... | 著者 | Rebelein, J.G. | 登録日 | 2019-01-10 | 公開日 | 2019-04-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis, 9, 2019
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6QFU
| Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase) | 分子名称: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, SULFATE ION, ... | 著者 | Rebelein, J.G. | 登録日 | 2019-01-10 | 公開日 | 2019-04-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis, 9, 2019
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6QFX
| Human carbonic anhydrase II with bound IrCp* complex (cofactor 10) to generate an artificial transfer hydrogenase (ATHase) | 分子名称: | 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, SULFATE ION, ... | 著者 | Rebelein, J.G. | 登録日 | 2019-01-10 | 公開日 | 2019-04-17 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Chemical Optimization of Whole-Cell Transfer Hydrogenation Using Carbonic Anhydrase as Host Protein. Acs Catalysis, 9, 2019
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6E8P
| CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49 | 分子名称: | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-30 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6E91
| CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | 分子名称: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6E92
| CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845 | 分子名称: | 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.772 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6E8X
| CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140 | 分子名称: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | 著者 | Andring, J.T, Mckenna, R. | 登録日 | 2018-07-31 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity. J. Med. Chem., 62, 2019
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6G5U
| Crystal structure of human carbonic anhydrase isozyme XIII with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide | 分子名称: | 1,2-ETHANEDIOL, CITRIC ACID, Carbonic anhydrase 13, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2018-03-30 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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6G6T
| Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide | 分子名称: | BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2018-04-03 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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6G5L
| Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | 分子名称: | 1,2-ETHANEDIOL, 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2018-03-29 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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6G7A
| Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | 分子名称: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2018-04-05 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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6MBY
| Carbonic Anhydrase II in complex with Ferulic Acid | 分子名称: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Lomelino, C.L, McKenna, R. | 登録日 | 2018-08-30 | 公開日 | 2019-03-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.496 Å) | 主引用文献 | Carbonic anhydrase II in complex with carboxylic acid-based inhibitors. Acta Crystallogr F Struct Biol Commun, 75, 2019
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6MBV
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6FJJ
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6FJI
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6GCY
| Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin-sugar conjugate complex) | 分子名称: | Carbonic anhydrase 2, ZINC ION, [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside | 著者 | Fisher, S.Z, Koruza, K. | 登録日 | 2018-04-20 | 公開日 | 2019-02-06 | 最終更新日 | 2024-05-01 | 実験手法 | NEUTRON DIFFRACTION (1.3 Å), X-RAY DIFFRACTION | 主引用文献 | Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative. J. Struct. Biol., 205, 2019
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