7Q0D
 
 | | Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-10-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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8CDX
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6I0J
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | | Descriptor: | ACETATE ION, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2018-10-26 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells.
Eur.J.Med.Chem., 182, 2019
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6Y00
 | | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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6I0L
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2018-10-26 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells.
Eur.J.Med.Chem., 182, 2019
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6F3B
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | | Descriptor: | 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M. | | Deposit date: | 2017-11-28 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
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5E2M
 | | Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2015-10-01 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
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8CDZ
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6XZO
 | | Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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7PLF
 | | Human Carbonic Anhydrase I in complex with clorsulon | | Descriptor: | 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase 1, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2021-08-31 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.461 Å) | | Cite: | Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies.
Acta Crystallogr D Struct Biol, 78, 2022
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7ZL5
 | | Azosemide in complex with Carbonic Anhydrase I | | Descriptor: | Azosemide, Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-04-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Sulfonamide diuretic azosemide as an efficient carbonic anhydrase inhibitor
J.Mol.Struct., 1268, 2022
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4WR7
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, ACETATE ION, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-10-23 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
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6EVR
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-02 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
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6XZS
 | | Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, F, Supuran, C.T. | | Deposit date: | 2020-02-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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6XZE
 | | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-04 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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2FOY
 | | Human Carbonic Anhydrase I complexed with a two-prong inhibitor | | Descriptor: | Carbonic anhydrase 1, ZINC ION, {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER | | Authors: | Jude, K.M, Banerjee, A.L, Haldar, M.K, Manokaran, S, Roy, B, Mallik, S, Srivastava, D.K, Christianson, D.W. | | Deposit date: | 2006-01-14 | | Release date: | 2006-04-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultrahigh resolution crystal structures of human carbonic anhydrases I and II complexed with two-prong inhibitors reveal the molecular basis of high affinity.
J.Am.Chem.Soc., 128, 2006
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6XZX
 | | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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2NMX
 | | Structure of inhibitor binding to Carbonic Anhydrase I | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 1, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-23 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
J.Am.Chem.Soc., 129, 2007
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1HCB
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6EX1
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
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6HWZ
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2NN1
 | | Structure of inhibitor binding to Carbonic Anhydrase I | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID, Carbonic anhydrase 1, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-23 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
J.Am.Chem.Soc., 129, 2007
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6XZY
 | | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | | Descriptor: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | | Deposit date: | 2020-02-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
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6G3V
 | | Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | | Descriptor: | Carbonic anhydrase 1, GLYCEROL, ZINC ION, ... | | Authors: | Ferraroni, M, Supuran, C.T, Angeli, A. | | Deposit date: | 2018-03-26 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.
ACS Med Chem Lett, 9, 2018
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4WUQ
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide, Carbonic anhydrase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2014-11-03 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
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