7PP0
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![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
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8BD9
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![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
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8BDY
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![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
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8BD8
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![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
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4YU9
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![BU of 4yu9 by Molmil](/molmil-images/mine/4yu9) | Crystal Structure of double mutant Y115E Y117E human Glutaminyl Cyclase | Descriptor: | 1,2-ETHANEDIOL, Glutaminyl-peptide cyclotransferase, SULFATE ION, ... | Authors: | Di Pisa, F, Pozzi, C, Benvenuti, M, Mangani, S. | Deposit date: | 2015-03-18 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The soluble Y115E-Y117E variant of human glutaminyl cyclase is a valid target for X-ray and NMR screening of inhibitors against Alzheimer disease. Acta Crystallogr.,Sect.F, 71, 2015
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4YWY
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![BU of 4ywy by Molmil](/molmil-images/mine/4ywy) | Crystal Structure of double mutant Y115E Y117E human Glutaminyl Cyclase in complex with inhibitor PBD-150 | Descriptor: | 1,2-ETHANEDIOL, 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea, CHLORIDE ION, ... | Authors: | Di Pisa, F, Pozzi, C, Benvenuti, M, Mangani, S. | Deposit date: | 2015-03-21 | Release date: | 2015-08-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The soluble Y115E-Y117E variant of human glutaminyl cyclase is a valid target for X-ray and NMR screening of inhibitors against Alzheimer disease. Acta Crystallogr.,Sect.F, 71, 2015
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3RGD
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![BU of 3rgd by Molmil](/molmil-images/mine/3rgd) | Iron loaded frog M ferritin. Short soaking time | Descriptor: | FE (III) ION, Ferritin, middle subunit | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Theil, E.C, Turano, P. | Deposit date: | 2011-04-08 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes. J.Am.Chem.Soc., 134, 2012
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3RE7
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![BU of 3re7 by Molmil](/molmil-images/mine/3re7) | Copper (II) loaded Bullfrog Ferritin M chain | Descriptor: | COPPER (II) ION, Ferritin, middle subunit | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Turano, P. | Deposit date: | 2011-04-02 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes. J.Am.Chem.Soc., 134, 2012
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3RBC
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![BU of 3rbc by Molmil](/molmil-images/mine/3rbc) | Bullfrog M ferritin with iron(III) bound to the ferroxidase site | Descriptor: | FE (III) ION, Ferritin, middle subunit | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Turano, P. | Deposit date: | 2011-03-29 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes. J.Am.Chem.Soc., 134, 2012
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6SP6
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![BU of 6sp6 by Molmil](/molmil-images/mine/6sp6) | Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase in Complex with Taniborbactam (VNRX-5133) | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2019-08-31 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections. J.Med.Chem., 63, 2020
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6SP7
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![BU of 6sp7 by Molmil](/molmil-images/mine/6sp7) | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133) | Descriptor: | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2019-08-31 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections. J.Med.Chem., 63, 2020
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6ZXI
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![BU of 6zxi by Molmil](/molmil-images/mine/6zxi) | Crystal Structure of the OXA-48 Carbapenem-Hydrolyzing Class D beta-Lactamase in Complex with the DBO inhibitor ANT3310 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CARBON DIOXIDE, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2020-07-29 | Release date: | 2021-08-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of ANT3310 , a Novel Broad-Spectrum Serine beta-Lactamase Inhibitor of the Diazabicyclooctane Class, Which Strongly Potentiates Meropenem Activity against Carbapenem-Resistant Enterobacterales and Acinetobacter baumannii. J.Med.Chem., 63, 2020
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8A4M
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![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
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8A59
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![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
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8AGI
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![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
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8AGJ
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![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
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8AGL
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![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
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5JDC
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![BU of 5jdc by Molmil](/molmil-images/mine/5jdc) | Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JCJ
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![BU of 5jcj by Molmil](/molmil-images/mine/5jcj) | Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) | Descriptor: | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | Deposit date: | 2016-04-15 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JCX
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![BU of 5jcx by Molmil](/molmil-images/mine/5jcx) | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | Deposit date: | 2016-04-15 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JDI
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![BU of 5jdi by Molmil](/molmil-images/mine/5jdi) | Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | Descriptor: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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3QNB
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![BU of 3qnb by Molmil](/molmil-images/mine/3qnb) | Crystal Structure of an Engineered OXA-10 Variant with Carbapenemase Activity, OXA-10loop24 | Descriptor: | 1,2-ETHANEDIOL, Oxacillinase, SULFATE ION | Authors: | De Luca, F, Benvenuti, M, Carboni, F, Pozzi, C, Rossolini, G.M, Mangani, S, Docquier, J.D. | Deposit date: | 2011-02-08 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Evolution to carbapenem-hydrolyzing activity in noncarbapenemase class D {beta}-lactamase OXA-10 by rational protein design. Proc.Natl.Acad.Sci.USA, 108, 2011
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3QNC
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![BU of 3qnc by Molmil](/molmil-images/mine/3qnc) | Crystal Structure of a Rationally Designed OXA-10 Variant Showing Carbapenemase Activity, OXA-10loop48 | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, Oxacillinase, ... | Authors: | De Luca, F, Benvenuti, M, Carboni, F, Pozzi, C, Rossolini, G.M, Mangani, S, Docquier, J.D. | Deposit date: | 2011-02-08 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Evolution to carbapenem-hydrolyzing activity in noncarbapenemase class D {beta}-lactamase OXA-10 by rational protein design. Proc.Natl.Acad.Sci.USA, 108, 2011
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5J7W
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![BU of 5j7w by Molmil](/molmil-images/mine/5j7w) | |
5L42
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![BU of 5l42 by Molmil](/molmil-images/mine/5l42) | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2016-05-24 | Release date: | 2017-05-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules, 22, 2017
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