6SKV
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6SFQ
| Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-08-02 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione To Be Published
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6SAC
| N-terminal expression tag remainder of human Carbonic Anhydrase II covalently modified by fragment | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-16 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6SDL
| Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Gerber, H.D, Heine, A, Klebe, G. | Deposit date: | 2019-07-28 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide To Be Published
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6SKS
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6SYB
| Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-27 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6SG6
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6SWM
| selenol bound carbonic anhydrase I | Descriptor: | (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol, Carbonic anhydrase 1, ZINC ION | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-22 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Selenols: a new class of carbonic anhydrase inhibitors. Chem.Commun.(Camb.), 55, 2019
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6SYS
| Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 | Descriptor: | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, GLYCEROL, ZINC ION, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-10-01 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 To Be Published
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6SX9
| Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | Descriptor: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2019-09-25 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published
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6T4O
| Human Carbonic anhydrase II bound by 3,5-dimethylbenzenesulfonamide | Descriptor: | 3,5-dimethylbenzenesulfonamide, BICINE, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.133 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6T7U
| Carborane inhibitor of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, Carborane inhibitor, ZINC ION | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | Deposit date: | 2019-10-23 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX. Eur.J.Med.Chem., 200, 2020
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6T81
| Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide. | Descriptor: | AZIDE ION, BICINE, SODIUM ION, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-23 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6T9Z
| Nidocarborane inhibitor of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, Nidocarborane, ... | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | Deposit date: | 2019-10-29 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX. Eur.J.Med.Chem., 200, 2020
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6T4N
| Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide | Descriptor: | 2,4,6-trimethylbenzenesulfonamide, 2-piperazin-1-ylethanol, BICINE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6TL6
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6SKT
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6T5C
| Human Carbonic anhydrase II bound by anthracene-9-sulfonamide | Descriptor: | BICINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-15 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6R6J
| Crystal structure of human carbonic anhydrase isozyme II with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020
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6T5Q
| Human Carbonic anhydrase XII bound by 3,5-diphenylbenzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 3,5-diphenylbenzenesulfonamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-10-16 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6RVL
| Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2019-05-31 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. J Enzyme Inhib Med Chem, 34, 2019
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6RZX
| Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA | Descriptor: | 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Kugler, M, Brynda, J, Rezacova, P. | Deposit date: | 2019-06-13 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA). SLAS Discov, 25, 2020
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6RVF
| Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2019-05-31 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity. J Enzyme Inhib Med Chem, 34, 2019
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6TL5
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6SG0
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