7PP0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pp0 by Molmil](/molmil-images/mine/7pp0) | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038) | Descriptor: | 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Chelini, G, De Luca, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2021-09-10 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | 1,2,4-Triazole-3-Thione Analogues with a 2-Ethylbenzoic Acid at Position 4 as VIM-type Metallo-beta-Lactamase Inhibitors. Chemmedchem, 17, 2022
|
|
8OF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8of2 by Molmil](/molmil-images/mine/8of2) | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | Deposit date: | 2023-03-13 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents. Eur.J.Med.Chem., 264, 2023
|
|
6Z2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z2z by Molmil](/molmil-images/mine/6z2z) | |
6Z2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z2u by Molmil](/molmil-images/mine/6z2u) | |
6TLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tlg by Molmil](/molmil-images/mine/6tlg) | Ligand-free state of human 14-3-3 sigma isoform | Descriptor: | 14-3-3 protein sigma, DI(HYDROXYETHYL)ETHER, SULFATE ION | Authors: | Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-12-02 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction. Acs Chem.Biol., 15, 2020
|
|
6TM7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tm7 by Molmil](/molmil-images/mine/6tm7) | Human 14-3-3 sigma isoform in complex with PLP | Descriptor: | 14-3-3 protein sigma, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-12-03 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction. Acs Chem.Biol., 15, 2020
|
|
8A4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a4m by Molmil](/molmil-images/mine/8a4m) | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061) | Descriptor: | (2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Corsica, G, Sannio, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2022-06-13 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Optimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates. J.Med.Chem., 65, 2022
|
|
6TLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tlf by Molmil](/molmil-images/mine/6tlf) | human 14-3-3 sigma isoform in complex with IMP | Descriptor: | 14-3-3 protein sigma, INOSINIC ACID, SULFATE ION | Authors: | Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-12-02 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction. Acs Chem.Biol., 15, 2020
|
|
8A59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a59 by Molmil](/molmil-images/mine/8a59) | C-type lectin-like domain (CTLD) and Sushi-like domain of human CD93 | Descriptor: | Complement component C1q receptor, GLYCEROL, SULFATE ION | Authors: | Tassone, G, Barbera, S, Raucci, L, Orlandini, M, Pozzi, C. | Deposit date: | 2022-06-14 | Release date: | 2022-11-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Dimerization of the C-type lectin-like receptor CD93 promotes its binding to Multimerin-2 in endothelial cells. Int.J.Biol.Macromol., 224, 2023
|
|
8BD9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bd9 by Molmil](/molmil-images/mine/8bd9) | Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 10 | Descriptor: | 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ... | Authors: | Tassone, G, Pozzi, C, Palomba, T. | Deposit date: | 2022-10-18 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci, 23, 2022
|
|
8BDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bdy by Molmil](/molmil-images/mine/8bdy) | Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 9 | Descriptor: | 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ... | Authors: | Tassone, G, Pozzi, C, Palomba, T. | Deposit date: | 2022-10-20 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci, 23, 2022
|
|
8BD8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bd8 by Molmil](/molmil-images/mine/8bd8) | Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 8 | Descriptor: | 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ... | Authors: | Tassone, G, Pozzi, C, Palomba, T. | Deposit date: | 2022-10-18 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design. Int J Mol Sci, 23, 2022
|
|
8AGI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8agi by Molmil](/molmil-images/mine/8agi) | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | Deposit date: | 2022-07-20 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci, 23, 2022
|
|
8AGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8agj by Molmil](/molmil-images/mine/8agj) | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31 | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | Deposit date: | 2022-07-20 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci, 23, 2022
|
|
8AGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8agl by Molmil](/molmil-images/mine/8agl) | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31 | Descriptor: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Tassone, G, Pozzi, C, Mazzorana, M, Mangani, S, Maramai, S. | Deposit date: | 2022-07-20 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci, 23, 2022
|
|
6ZRJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zrj by Molmil](/molmil-images/mine/6zrj) | Crystal structure of class D Beta-lactamase OXA-48 in complex with ertapenem | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Docquier, J.D, Mangani, S. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
6ZSX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zsx by Molmil](/molmil-images/mine/6zsx) | |
6ZSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zsw by Molmil](/molmil-images/mine/6zsw) | |
6ZRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zri by Molmil](/molmil-images/mine/6zri) | Crystal structure of OXA-10loop24 in complex with meropenem | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
6ZRP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zrp by Molmil](/molmil-images/mine/6zrp) | Crystal structure of class D Beta-lactamase OXA-48 in complex with meropenem | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, De Luca, F, Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S, Doquier, J.D. | Deposit date: | 2020-07-14 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
6ZRG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zrg by Molmil](/molmil-images/mine/6zrg) | Crystal structure of OXA-10loop48 in complex with hydrolyzed doripenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Docquier, J.D, Mangani, S. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
6ZRH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zrh by Molmil](/molmil-images/mine/6zrh) | Crystal structure of OXA-10loop24 in complex with ertapenem | Descriptor: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | Deposit date: | 2020-07-13 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
6ZW2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zw2 by Molmil](/molmil-images/mine/6zw2) | Crystal structure of OXA-10loop48 in complex with hydrolyzed meropenem | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Tassone, G, Di Pisa, F, Benvenuti, M, De Luca, F, Pozzi, C, Mangani, S, Docquier, J.D. | Deposit date: | 2020-07-27 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Mechanistic insights into carbapenem hydrolysis by OXA-48 and the OXA10-derived hybrids OXA-10 loop24 and loop48 To Be Published
|
|
7OPJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7opj by Molmil](/molmil-images/mine/7opj) | Trypanosoma brucei PTR1 (TbPTR1) in complex with pyrimethamine | Descriptor: | 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ACETATE ION, GLYCEROL, ... | Authors: | Tassone, G, Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2021-05-31 | Release date: | 2021-07-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase. Pharmaceuticals, 14, 2021
|
|
7OVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovh by Molmil](/molmil-images/mine/7ovh) | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 14 (JMV-6931) | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Marcoccia, F, Docquier, J.D, Pozzi, C, Mangani, S. | Deposit date: | 2021-06-14 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity. Eur.J.Med.Chem., 226, 2021
|
|