3NKT
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 3nkt by Molmil](/molmil-images/mine/3nkt) | Crystal Structure of Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans Adducts with naphthoate | Descriptor: | 1-hydroxynaphthalene-2-carboxylic acid, FE (II) ION, GLYCEROL, ... | Authors: | Ferraroni, M, Briganti, F, Matera, I. | Deposit date: | 2010-06-21 | Release date: | 2011-07-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structures of salicylate 1,2-dioxygenase-substrates adducts: A step towards the comprehension of the structural basis for substrate selection in class III ring cleaving dioxygenases. J.Struct.Biol., 177, 2012
|
|
3NP6
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 3np6 by Molmil](/molmil-images/mine/3np6) | The crystal structure of Berberine bound to DNA d(CGTACG) | Descriptor: | 5'-D(*CP*GP*TP*AP*CP*G)-3', BERBERINE, CALCIUM ION | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | Deposit date: | 2010-06-28 | Release date: | 2011-05-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | X-Ray diffraction analyses of the natural isoquinoline alkaloids Berberine and Sanguinarine complexed with double helix DNA d(CGTACG) Chem.Commun.(Camb.), 47, 2011
|
|
3NST
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 3nst by Molmil](/molmil-images/mine/3nst) | Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans | Descriptor: | FE (II) ION, GLYCEROL, Gentisate 1,2-dioxygenase | Authors: | Ferraroni, M, Briganti, F, Matera, I. | Deposit date: | 2010-07-02 | Release date: | 2011-07-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The salicylate 1,2-dioxygenase as a model for a conventional gentisate 1,2-dioxygenase: crystal structures of the G106A mutant and its adducts with gentisate and salicylate. FEBS J., 280, 2013
|
|
3NVC
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 3nvc by Molmil](/molmil-images/mine/3nvc) | Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans in complex with salicylate | Descriptor: | 2-HYDROXYBENZOIC ACID, FE (II) ION, GLYCEROL, ... | Authors: | Ferraroni, M, Briganti, F, Matera, I. | Deposit date: | 2010-07-08 | Release date: | 2011-07-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The salicylate 1,2-dioxygenase as a model for a conventional gentisate 1,2-dioxygenase: crystal structures of the G106A mutant and its adducts with gentisate and salicylate. FEBS J., 280, 2013
|
|
6RHK
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6rhk by Molmil](/molmil-images/mine/6rhk) | The crystal structure of human carbonic anhydrase II in complex with 4-(3-benzylimidazolidine-1-carbonyl)benzenesulfonamide | Descriptor: | 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-04-22 | 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
|
|
6QQM
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6qqm by Molmil](/molmil-images/mine/6qqm) | Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Putative carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-02-18 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
|
|
8B53
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8b53 by Molmil](/molmil-images/mine/8b53) | |
8B49
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8b49 by Molmil](/molmil-images/mine/8b49) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE INHIBITOR | Descriptor: | 1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-20 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
|
|
8CH4
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8ch4 by Molmil](/molmil-images/mine/8ch4) | Crystal structure of the ring cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase from Bradyrhizobium sp. | Descriptor: | 5-nitrosalicylic acid 1,2-dioxygenase, FE (III) ION | Authors: | Ferraroni, M, Stolz, A, Eppinger, E. | Deposit date: | 2023-02-07 | Release date: | 2023-07-05 | Last modified: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of the monocupin ring-cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase from Bradyrhizobium sp. Acta Crystallogr D Struct Biol, 79, 2023
|
|
8AAD
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8aad by Molmil](/molmil-images/mine/8aad) | Two carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | Descriptor: | 16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | Deposit date: | 2022-07-01 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis. Int J Mol Sci, 23, 2022
|
|
7NG1
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 7ng1 by Molmil](/molmil-images/mine/7ng1) | Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-02-08 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
|
|
7NEX
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 7nex by Molmil](/molmil-images/mine/7nex) | Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-02-05 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
|
|
5LJQ
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5ljq by Molmil](/molmil-images/mine/5ljq) | Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor | Descriptor: | 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C. | Deposit date: | 2016-07-19 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations. J. Med. Chem., 59, 2016
|
|
5LJT
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5ljt by Molmil](/molmil-images/mine/5ljt) | Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor | Descriptor: | 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C. | Deposit date: | 2016-07-19 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations. J. Med. Chem., 59, 2016
|
|
7O2S
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 7o2s by Molmil](/molmil-images/mine/7o2s) | Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
|
|
1J9W
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 1j9w by Molmil](/molmil-images/mine/1j9w) | Solution Structure of the CAI Michigan 1 Variant | Descriptor: | 1,2-ETHANEDIOL, CARBONIC ANHYDRASE I, ZINC ION | Authors: | Briganti, F, Ferraroni, M, Chedwiggen, W.R, Scozzafava, A, Supuran, C.T, Tilli, S. | Deposit date: | 2001-05-29 | Release date: | 2001-06-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of a zinc-activated variant of human carbonic anhydrase I, CA I Michigan 1: evidence for a second zinc binding site involving arginine coordination. Biochemistry, 41, 2002
|
|
1JV0
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 1jv0 by Molmil](/molmil-images/mine/1jv0) | THE CRYSTAL STRUCTURE OF THE ZINC(II) ADDUCT OF THE CAI MICHIGAN 1 VARIANT | Descriptor: | 1,2-ETHANEDIOL, CARBONIC ANHYDRASE I, CHLORIDE ION, ... | Authors: | Briganti, F, Ferraroni, M, Chegwidden, W.R, Scozzafava, A, Supuran, C.T, Tilli, S. | Deposit date: | 2001-08-28 | Release date: | 2001-09-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a zinc-activated variant of human carbonic anhydrase I, CA I Michigan 1: evidence for a second zinc binding site involving arginine coordination Biochemistry, 41, 2002
|
|
7BM4
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 7bm4 by Molmil](/molmil-images/mine/7bm4) | Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea | Descriptor: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea, 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-01-19 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
|
|
2PHD
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 2phd by Molmil](/molmil-images/mine/2phd) | Crystal Structure Determination of a Salicylate 1,2-Dioxygenase from Pseudaminobacter salicylatoxidans | Descriptor: | ACETATE ION, CHLORIDE ION, FE (III) ION, ... | Authors: | Matera, I, Ferraroni, M, Briganti, F. | Deposit date: | 2007-04-11 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure Determination of a Salicylate 1,2-Dioxygenase from Pseudaminobacter salicylatoxidans To be Published
|
|
8B1Y
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8b1y by Molmil](/molmil-images/mine/8b1y) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE INHIBITOR | Descriptor: | 1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
|
|
8B04
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8b04 by Molmil](/molmil-images/mine/8b04) | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR | Descriptor: | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Masini, V. | Deposit date: | 2022-09-07 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
|
|
5E28
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5e28 by Molmil](/molmil-images/mine/5e28) | Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor | Descriptor: | 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T. | Deposit date: | 2015-09-30 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies. J.Med.Chem., 59, 2016
|
|
5E2K
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5e2k by Molmil](/molmil-images/mine/5e2k) | Crystal structure of human carbonic anhydrase II in complex with the 4-(3-aminophenyl)benzenesulfonamide inhibitor | Descriptor: | 3'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T. | Deposit date: | 2015-10-01 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies. J.Med.Chem., 59, 2016
|
|
5E2S
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5e2s by Molmil](/molmil-images/mine/5e2s) | |
6I0J
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6i0j by Molmil](/molmil-images/mine/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
|
|