4K0T
 
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4K0S
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4M2V
 | | Genetically engineered Carbonic Anhydrase IX 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: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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4ILX
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4M2R
 | | 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: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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3U7C
 | | crystal structure of the V143I mutant of human carbonic anhydrase II | | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, Carbonic anhydrase 2, ... | | Authors: | West, D.M, Kim, C.U, Robbins, A.H, Mckenna, R. | | Deposit date: | 2011-10-13 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | crystal structure of the V143I mutant of human carbonic anhydrase II
To be Published
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3U3A
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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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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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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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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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3N3J
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-20 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 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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3N4B
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-21 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 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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3N0N
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-14 | | Release date: | 2011-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 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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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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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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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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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: | 2024-10-23 | | 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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6D2M
 | | Beta Carbonic anhydrase in complex with thiocyanate | | Descriptor: | Carbonic anhydrase, IMIDAZOLE, 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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6D2J
 | | Beta Carbonic anhydrase in complex with thiocyanate | | Descriptor: | Carbonic anhydrase, POTASSIUM ION, THIOCYANATE 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 (2.1 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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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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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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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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