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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4M0X
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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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7ZL6
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4KV0
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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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6FAG
| Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2017-12-15 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.79 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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6FAF
| Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor | Descriptor: | 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2017-12-15 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.99 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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3HGI
| Crystal structure of Catechol 1,2-Dioxygenase from the gram-positive Rhodococcus opacus 1CP | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BENZOIC ACID, CARBONATE ION, ... | Authors: | Ferraroni, M, Matera, I, Briganti, F, Scozzafava, A. | Deposit date: | 2009-05-14 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts. J.Struct.Biol., 170, 2010
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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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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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5CCW
| Structure of the complex of a human telomeric DNA with Au(caffein-2-ylidene)2 | Descriptor: | Au(caffein-2-ylidene)2, POTASSIUM ION, human telomeric DNA | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Messori, L, Papi, F. | Deposit date: | 2015-07-02 | Release date: | 2016-03-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Determinants for Tight and Selective Binding of a Medicinal Dicarbene Gold(I) Complex to a Telomeric DNA G-Quadruplex: a Joint ESI MS and XRD Investigation. Angew.Chem.Int.Ed.Engl., 55, 2016
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6H3Q
| Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide | Descriptor: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | Deposit date: | 2018-07-19 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity. Eur.J.Med.Chem., 157, 2018
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3R6R
| Structure of the complex of an intramolecular human telomeric DNA with Berberine formed in K+ solution | Descriptor: | BERBERINE, DNA (22-mer), POTASSIUM ION | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | Deposit date: | 2011-03-22 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The crystal structure of human telomeric DNA complexed with berberine: an interesting case of stacked ligand to G-tetrad ratio higher than 1:1. Nucleic Acids Res., 41, 2013
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6RG3
| Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzylpiperazin-1-yl)benzenesulfonamide | Descriptor: | 4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | Deposit date: | 2019-04-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6S15
| Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | Descriptor: | Berberine, DNA TAGGGTTAGGGT, POTASSIUM ION | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | Deposit date: | 2019-06-18 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyridine Derivative of the Natural Alkaloid Berberine as Human Telomeric G4-DNA Binder: A Solution and Solid-State Study. Acs Med.Chem.Lett., 11, 2020
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6RHJ
| Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide | Descriptor: | 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-04-21 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6RG4
| Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzyl-4-methylpiperazin-1-yl)benzenesulfonamide | Descriptor: | 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | Deposit date: | 2019-04-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6F3C
| The cytotoxic [Pt(H2bapbpy)] platinum complex interacting with the CGTACG hexamer | Descriptor: | DNA (5'-D(*GP*TP*AP*CP*G)-3'), MAGNESIUM ION, [Pt(H2bapbpy)] platinum | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | Deposit date: | 2017-11-28 | Release date: | 2019-05-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Induction of a Four-Way Junction Structure in the DNA Palindromic Hexanucleotide 5'-d(CGTACG)-3' by a Mononuclear Platinum Complex. Angew.Chem.Int.Ed.Engl., 58, 2019
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6GOT
| Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide | Descriptor: | 4-(2-phenylethylsulfanyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Angeli, A. | Deposit date: | 2018-06-04 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Synthesis of different thio-scaffolds bearing sulfonamide with subnanomolar carbonic anhydrase II and IX inhibitory properties and X-ray investigations for their inhibitory mechanism. Bioorg. Chem., 81, 2018
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6G3Q
| Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine | Descriptor: | Carbonic anhydrase 2, 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 (1.01 Å) | Cite: | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases. ACS Med Chem Lett, 9, 2018
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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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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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7PRI
| Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.679 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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7YZH
| Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-20 | Release date: | 2023-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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