4R5B
 
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4RFD
 | | Human carbonic anhydrase II in complex with 4-(4-sulfamoyl-phenoxy)-butylammonium | | Descriptor: | 4-(4-sulfamoyl-phenoxy)-butylammonium, BICARBONATE ION, Carbonic anhydrase 2, ... | | Authors: | Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T. | | Deposit date: | 2014-09-25 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
J.Med.Chem., 57, 2014
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4R59
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4RFC
 | | Human carbonic anhydrase II in complex with tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate | | Descriptor: | Carbonic anhydrase 2, ZINC ION, tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate | | Authors: | Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T. | | Deposit date: | 2014-09-25 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.645 Å) | | Cite: | A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
J.Med.Chem., 57, 2014
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4RIU
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4RIV
 | | A Carbonic Anhydrase IX Mimic in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Mahon, B.P, McKenna, R. | | Deposit date: | 2014-10-07 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
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3C3T
 | | Role of a Glutamate Bridge Spanning the Dimeric Interface of Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, SULFATE ION, Superoxide dismutase [Mn] | | Authors: | Quint, P.S, Domsic, J.F, Cabelli, D.E, McKenna, R, Silverman, D.N. | | Deposit date: | 2008-01-28 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Role of a glutamate bridge spanning the dimeric interface of human manganese superoxide dismutase.
Biochemistry, 47, 2008
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3C3S
 | | Role of a Glutamate Bridge Spanning the Dimeric Interface of Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, SULFATE ION, Superoxide dismutase [Mn] | | Authors: | Quint, P.S, Domsic, J.F, Cabelli, D.E, McKenna, R, Silverman, D.N. | | Deposit date: | 2008-01-28 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Role of a glutamate bridge spanning the dimeric interface of human manganese superoxide dismutase.
Biochemistry, 47, 2008
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3RLD
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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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3L14
 | | Human Carbonic Anhydrase II complexed with Althiazide | | Descriptor: | 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Quirit, J.G, Robbins, A, Genis, C, Tu, C, Silverman, D.N, McKenna, R. | | Deposit date: | 2009-12-10 | | Release date: | 2011-01-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | The Promiscuous Nature of Althiazide in Adducts with CA II and CA IX Mimic
To be Published
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3RG3
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6NLV
 | | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Singh, S, McKenna, R. | | Deposit date: | 2019-01-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
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6NM0
 | | Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines | | Descriptor: | 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Singh, S, McKenna, R. | | Deposit date: | 2019-01-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
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3RG4
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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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3RGE
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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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3N2P
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-18 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.648 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3MZC
 | | Human carbonic ahydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-05-12 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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6BBS
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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6BCC
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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6BC9
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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