5WLV
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![BU of 5wlv by Molmil](/molmil-images/mine/5wlv) | Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide | Descriptor: | 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | Deposit date: | 2017-07-27 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J. Med. Chem., 61, 2018
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5WLR
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5EIJ
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![BU of 5eij by Molmil](/molmil-images/mine/5eij) | Carbonic Anhydrase II in complex with Sulfonamide Inhibitor | Descriptor: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2015-10-29 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111. Bioorg. Med. Chem., 24, 2016
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5WLT
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![BU of 5wlt by Molmil](/molmil-images/mine/5wlt) | Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | Descriptor: | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | Deposit date: | 2017-07-27 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J. Med. Chem., 61, 2018
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6MBY
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![BU of 6mby by Molmil](/molmil-images/mine/6mby) | Carbonic Anhydrase II in complex with Ferulic Acid | Descriptor: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, McKenna, R. | Deposit date: | 2018-08-30 | Release date: | 2019-03-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | 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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4ZWI
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![BU of 4zwi by Molmil](/molmil-images/mine/4zwi) | Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor | Descriptor: | (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, M. | Deposit date: | 2015-05-19 | Release date: | 2015-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli. Protein Sci., 24, 2015
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6B5A
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![BU of 6b5a by Molmil](/molmil-images/mine/6b5a) | |
6B59
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6CJV
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![BU of 6cjv by Molmil](/molmil-images/mine/6cjv) | Carbonic anhydrase IX-mimic in complex with sucralose | Descriptor: | 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION | Authors: | Lomelino, C.L, Murray, A.B, McKenna, R. | Deposit date: | 2018-02-26 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.547 Å) | Cite: | Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. ACS Med Chem Lett, 9, 2018
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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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5WLU
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![BU of 5wlu by Molmil](/molmil-images/mine/5wlu) | |
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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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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4ZWX
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![BU of 4zwx by Molmil](/molmil-images/mine/4zwx) | Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor | Descriptor: | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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4ZWZ
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![BU of 4zwz by Molmil](/molmil-images/mine/4zwz) | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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4ZWY
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![BU of 4zwy by Molmil](/molmil-images/mine/4zwy) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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4ZX1
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![BU of 4zx1 by Molmil](/molmil-images/mine/4zx1) | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | Deposit date: | 2015-05-20 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
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4ZX0
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![BU of 4zx0 by Molmil](/molmil-images/mine/4zx0) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | Authors: | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
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6BJ5
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![BU of 6bj5 by Molmil](/molmil-images/mine/6bj5) | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1) | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mahon, B.P, Lomelino, C.L, McKenna, R. | Deposit date: | 2017-11-05 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1) To Be Published
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5WG7
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![BU of 5wg7 by Molmil](/molmil-images/mine/5wg7) | Human Carbonic Anhydrase II complexed with AceK | Descriptor: | Acesulfame, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | Deposit date: | 2017-07-13 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms. J. Med. Chem., 61, 2018
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5WGP
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![BU of 5wgp by Molmil](/molmil-images/mine/5wgp) | Human Carbonic Anhydrase IX-mimic complexed with AceK | Descriptor: | Acesulfame, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | Deposit date: | 2017-07-14 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms. J. Med. Chem., 61, 2018
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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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