6RX0
 
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX6
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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4GZB
 | | Crystal structure of native AmpC beta-lactamase from Pseudomonas aeruginosa PAO1 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Benvenuti, M, De Luca, F, Docquier, J.D, Mangani, S. | | Deposit date: | 2012-09-06 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases
Antimicrob.Agents Chemother., 57, 2013
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4HBU
 | | Crystal structure of CTX-M-15 extended-spectrum beta-lactamase in complex with avibactam (NXL104) | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | | Deposit date: | 2012-09-28 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases
Antimicrob.Agents Chemother., 57, 2013
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4HBT
 | | Crystal structure of native CTX-M-15 extended-spectrum beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | | Deposit date: | 2012-09-28 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases
Antimicrob.Agents Chemother., 57, 2013
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2CTB
 | | THE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CARBOXYPEPTIDASE A AND L-PHENYL LACTATE | | Descriptor: | CARBOXYPEPTIDASE A, ZINC ION | | Authors: | Teplyakov, A, Wilson, K.S, Orioli, P, Mangani, S. | | Deposit date: | 1993-04-02 | | Release date: | 1994-01-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High-resolution structure of the complex between carboxypeptidase A and L-phenyl lactate.
Acta Crystallogr.,Sect.D, 49, 1993
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2CTC
 | | THE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CARBOXYPEPTIDASE A AND L-PHENYL LACTATE | | Descriptor: | ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID, CARBOXYPEPTIDASE A, ZINC ION | | Authors: | Teplyakov, A, Wilson, K.S, Orioli, P, Mangani, S. | | Deposit date: | 1993-04-02 | | Release date: | 1994-01-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High-resolution structure of the complex between carboxypeptidase A and L-phenyl lactate.
Acta Crystallogr.,Sect.D, 49, 1993
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1Q3A
 | | Crystal structure of the catalytic domain of human matrix metalloproteinase 10 | | Descriptor: | CALCIUM ION, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, Stromelysin-2, ... | | Authors: | Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-07-29 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic domain of human matrix metalloproteinase 10.
J.Mol.Biol., 336, 2004
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4OYN
 | | Fifteen minutes iron loaded human H ferritin | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BICINE, CHLORIDE ION, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S. | | Deposit date: | 2014-02-12 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Iron binding to human heavy-chain ferritin.
Acta Crystallogr.,Sect.D, 71, 2015
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6Z2Z
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6Z2U
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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
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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
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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
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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
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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
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6ZSX
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6ZSW
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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
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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
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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
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7OVE
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 10 (JMV-7210) | | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, UNKNOWN LIGAND, ... | | Authors: | Tassone, G, Benvenuti, M, Verdirosa, F, Sannio, F, Mangani, S, Docquier, J.D, Pozzi, C, Marcoccia, F. | | Deposit date: | 2021-06-14 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 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
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7OVF
 | | Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 8 (JMV-7207) | | Descriptor: | 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | 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 (1.9 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
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5J93
 | | Five minutes iron loaded Rana Catesbeiana H' ferritin variant E57A/E136A/D140A | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S, Bernacchioni, C, Turano, P. | | Deposit date: | 2016-04-08 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Ferroxidase Activity in Eukaryotic Ferritin is Controlled by Accessory-Iron-Binding Sites in the Catalytic Cavity.
Chemistry, 22, 2016
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5J8W
 | | One minute iron loaded Rana Catesbeiana H' ferritin variant E57A/E136A/D140A | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Pozzi, C, Di Pisa, F, Mangani, S, Bernacchioni, C, Turano, P. | | Deposit date: | 2016-04-08 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Ferroxidase Activity in Eukaryotic Ferritin is Controlled by Accessory-Iron-Binding Sites in the Catalytic Cavity.
Chemistry, 22, 2016
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