6GCP
 
 | | Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186) | | Descriptor: | 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GDP
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4l (F162) | | Descriptor: | 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-24 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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6GEX
 | | Trypanosoma brucei PTR1 in complex with inhibitor 2h (F246) | | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide, ACETATE ION, GLYCEROL, ... | | Authors: | Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2018-04-27 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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4KPW
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6I36
 | | SIXTY MINUTES IRON LOADED FROG M FERRITIN | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2018-11-05 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Time-Lapse Anomalous X-Ray Diffraction Shows How Fe(2+) Substrate Ions Move Through Ferritin Protein Nanocages To Oxidoreductase Sites.
Acta Crystallogr.,Sect.D, 71, 2015
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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
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4WCD
 | | Trypanosoma brucei PTR1 in complex with inhibitor 10 | | Descriptor: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | Descriptor: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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6YRP
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-04-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 208, 2020
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6ZGM
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with the thiazolecarboxylate inhibitor ANT2681 | | Descriptor: | 5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Docquier, J.D, Pozzi, C, Marcoccia, F, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-06-19 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | ANT2681: SAR Studies Leading to the Identification of a Metallo-beta-lactamase Inhibitor with Potential for Clinical Use in Combination with Meropenem for the Treatment of Infections Caused by NDM-ProducingEnterobacteriaceae.
Acs Infect Dis., 6, 2020
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4DAS
 | | Crystal structure of Bullfrog M ferritin | | Descriptor: | 1,2-ETHANEDIOL, Ferritin, middle subunit, ... | | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Turano, P. | | Deposit date: | 2012-01-13 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes.
J.Am.Chem.Soc., 134, 2012
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7O0K
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7O0J
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6GD0
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4g (F133) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-20 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
J.Med.Chem., 62, 2019
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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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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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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
 | | 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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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
 | | 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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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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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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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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5K6A
 | | Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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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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