6D2O
 
 | | Beta Carbonic anhydrase in complex with 4-methylimidazole | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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7K6Z
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-21 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.657 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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6D2N
 | | Beta Carbonic anhydrase in complex with a sulfonamide anion | | Descriptor: | Carbonic anhydrase, ZINC ION, sulfuric diamide | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6C7X
 | | Carbonic anhydrase 2 in complex with 2-chloro-5'-O-sulfamoyladenosine | | Descriptor: | 2-chloro-5'-O-sulfamoyladenosine, Carbonic anhydrase 2, SODIUM ION, ... | | Authors: | Peat, T.S, Mujumdar, P, Poulsen, S.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Synthesis, structure and bioactivity of primary sulfamate-containing natural products.
Bioorg. Med. Chem. Lett., 28, 2018
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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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6UFB
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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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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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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
 | | 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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6UZU
 | | Carbonic Anhydrase IX-mimic In Complex WITH U-CH3 | | Descriptor: | 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | McKenna, R, Mboge, M.Y, Mahon, B.P. | | Deposit date: | 2019-11-15 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure activity study of carbonic anhydrase IX: Selective inhibition with ureido-substituted benzenesulfonamides.
Eur J Med Chem, 132, 2017
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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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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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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
 | | 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
 | | 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
 | | 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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6WKA
 | | human carbonic anhydrase II bound to an inhibitor modified with azidothymidine | | Descriptor: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine, Carbonic anhydrase 2, ZINC ION | | Authors: | Peat, T.S. | | Deposit date: | 2020-04-15 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Azidothymidine "Clicked" into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors.
J.Med.Chem., 63, 2020
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3LXE
 | | Human Carbonic Anhydrase I in complex with topiramate | | Descriptor: | Carbonic anhydrase 1, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | | Authors: | Alterio, V, De Simone, G, Monti, S.M, Truppo, E. | | Deposit date: | 2010-02-25 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex.
Org.Biomol.Chem., 2010
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3ML2
 | | Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | | Descriptor: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations.
Bioorg.Med.Chem., 18, 2010
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3MNU
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3M1K
 | | Carbonic Anhydrase in complex with fragment | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2010-03-05 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
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3MNA
 | | The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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3MMF
 | | Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-19 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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3NB5
 | | Human carbonic anhydrase II in complex with 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide | | Descriptor: | 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Hofmann, A, Osman, A, Davis, R.A. | | Deposit date: | 2010-06-02 | | Release date: | 2011-04-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Natural Product-Based Phenols as Novel Probes for Mycobacterial and Fungal Carbonic Anhydrases
J.Med.Chem., 54, 2011
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