6WQ4
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![BU of 6wq4 by Molmil](/molmil-images/mine/6wq4) | Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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6WQ5
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![BU of 6wq5 by Molmil](/molmil-images/mine/6wq5) | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.304 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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6WQ9
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![BU of 6wq9 by Molmil](/molmil-images/mine/6wq9) | Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.305 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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6WQ8
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![BU of 6wq8 by Molmil](/molmil-images/mine/6wq8) | Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.405 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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6WQ7
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![BU of 6wq7 by Molmil](/molmil-images/mine/6wq7) | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.304 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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6U4T
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![BU of 6u4t by Molmil](/molmil-images/mine/6u4t) | Carbonic anhydrase 9 in complex with SB4197 | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-08-26 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.356 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6UGQ
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![BU of 6ugq by Molmil](/molmil-images/mine/6ugq) | Human Carbonic Anhydrase IX-mimic complexed with SB4-206 | Descriptor: | 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.305 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6B4D
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![BU of 6b4d by Molmil](/molmil-images/mine/6b4d) | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2017-09-26 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.196 Å) | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors. ACS Med Chem Lett, 8, 2017
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6EEA
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![BU of 6eea by Molmil](/molmil-images/mine/6eea) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-13 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EEH
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![BU of 6eeh by Molmil](/molmil-images/mine/6eeh) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-14 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.629 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EEO
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![BU of 6eeo by Molmil](/molmil-images/mine/6eeo) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-15 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.719 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EDA
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![BU of 6eda by Molmil](/molmil-images/mine/6eda) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-09 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6ECZ
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![BU of 6ecz by Molmil](/molmil-images/mine/6ecz) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-08 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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6EBE
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![BU of 6ebe by Molmil](/molmil-images/mine/6ebe) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-06 | Release date: | 2018-11-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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7ASJ
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![BU of 7asj by Molmil](/molmil-images/mine/7asj) | |
6UH0
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![BU of 6uh0 by Molmil](/molmil-images/mine/6uh0) | Human Carbonic Anhydrase 2 in complex with SB4-202 | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6UGR
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![BU of 6ugr by Molmil](/molmil-images/mine/6ugr) | Human Carbonic Anhydrase 2 complexed with SB4-208 | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.307 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6U4Q
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![BU of 6u4q by Molmil](/molmil-images/mine/6u4q) | Carbonic anhydrase 2 in complex with SB4197 | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-08-26 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6UGZ
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![BU of 6ugz by Molmil](/molmil-images/mine/6ugz) | Human Carbonic Anhydrase IX-mimic complexed with SB4-208 | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6UGO
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![BU of 6ugo by Molmil](/molmil-images/mine/6ugo) | Human Carbonic Anhydrase IX-mimic complexed with SB4-205 | Descriptor: | 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, CITRIC ACID, Carbonic anhydrase IX-mimic, ... | Authors: | Murray, A.B, McKenna, R, Lomelino, C.L. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.457 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6UGP
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![BU of 6ugp by Molmil](/molmil-images/mine/6ugp) | Human Carbonic Anhydrase 2 complexed with SB4-206 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ... | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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6VJ3
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![BU of 6vj3 by Molmil](/molmil-images/mine/6vj3) | Carbonic Anhydrase II in complex with pyrimidine-based inhibitor | Descriptor: | 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Lomelino, C.L, McKenna, R. | Deposit date: | 2020-01-14 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells. Eur.J.Med.Chem., 190, 2020
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8SD7
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![BU of 8sd7 by Molmil](/molmil-images/mine/8sd7) | Carbonic anhydrase II radiation damage RT 61-90 | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Combs, J.E, Mckenna, R. | Deposit date: | 2023-04-06 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures. Acta Crystallogr D Struct Biol, 80, 2024
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8SD6
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![BU of 8sd6 by Molmil](/molmil-images/mine/8sd6) | Carbonic anhydrase II radiation damage RT 31-60 | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Combs, J.E, Mckenna, R. | Deposit date: | 2023-04-06 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.397 Å) | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures. Acta Crystallogr D Struct Biol, 80, 2024
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8SD9
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![BU of 8sd9 by Molmil](/molmil-images/mine/8sd9) | Carbonic anhydrase II radiation damage RT 121-150 | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Combs, J.E, Mckenna, R. | Deposit date: | 2023-04-06 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures. Acta Crystallogr D Struct Biol, 80, 2024
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