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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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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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: | 2024-10-16 | | 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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6Z2Z
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6Z2U
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4MN9
 | | Fifteen minutes iron loaded frog M ferritin mutant H54Q | | Descriptor: | CHLORIDE ION, FE (III) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-09-10 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 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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4MKU
 | | Frog M ferritin mutant H54Q | | Descriptor: | CHLORIDE ION, Ferritin, middle subunit, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-09-05 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 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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4ML5
 | | one minute iron loaded frog M ferritin mutant H54Q | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-09-06 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.22 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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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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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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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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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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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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6ZSW
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6ZSX
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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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4O7U
 | | Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate, 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID, ... | | Authors: | Mangani, S, Pozzi, C. | | Deposit date: | 2013-12-26 | | Release date: | 2014-12-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors.
Eur.J.Med.Chem., 123, 2016
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4LQJ
 | | Two 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: | 2013-07-18 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 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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4MY7
 | | frog M ferritin iron-loaded under anaerobic environment | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-09-27 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 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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4MJY
 | | Sixty minutes iron loaded frog M ferritin mutant H54Q | | Descriptor: | CHLORIDE ION, FE (II) ION, Ferritin, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C, Turano, P, Lalli, D. | | Deposit date: | 2013-09-04 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 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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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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6GD4
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188) | | Descriptor: | 2-amino-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-21 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 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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6GCL
 | | Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020) | | Descriptor: | 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-18 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 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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6GEY
 | | Trypanosoma brucei PTR1 in complex with inhibitor 4g (F125) | | Descriptor: | 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-04-27 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 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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4LRR
 | | Ternary complex between E. coli thymidylate synthase, dUMP, and F9 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate, SULFATE ION, ... | | Authors: | Mangani, S, Pozzi, C, Ferrari, S, Costi, M.P. | | Deposit date: | 2013-07-20 | | Release date: | 2013-11-06 | | Last modified: | 2013-12-11 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | 2'-Deoxyuridine 5'-Monophosphate Substrate Displacement in Thymidylate Synthase through 6-Hydroxy-2H-naphtho[1,8-bc]furan-2-one Derivatives.
J.Med.Chem., 56, 2013
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