5S9Y
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5SMJ
| Trypanothione reductase | 分子名称: | BROMIDE ION, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Fiorillo, A, Ilari, A. | 登録日 | 2022-03-05 | 公開日 | 2023-03-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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8QYT
| Human Pyridoxine-5'-phosphate oxidase in complex with PLP | 分子名称: | BETA-MERCAPTOETHANOL, FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Antonelli, L, Ilari, A, Fiorillo, A. | 登録日 | 2023-10-26 | 公開日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase. Protein Sci., 33, 2024
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8QYW
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4USL
| The X-ray structure of calcium bound human sorcin | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, SORCIN, ... | 著者 | Ilari, A, Fiorillo, A, Colotti, G. | 登録日 | 2014-07-10 | 公開日 | 2015-07-29 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structural Basis of Sorcin-Mediated Calcium-Dependent Signal Transduction. Sci.Rep., 5, 2015
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7NVP
| Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N(1),N(8)-bis(glutathionyl)spermidine reductase, ... | 著者 | Battista, T, Fiorillo, A, Colotti, G, Ilari, A. | 登録日 | 2021-03-15 | 公開日 | 2022-03-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.153 Å) | 主引用文献 | Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach. Acs Infect Dis., 8, 2022
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5M1R
| X-ray structure of human G166D PGK-1 mutant | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Phosphoglycerate kinase 1 | 著者 | Ilari, A, Cipollone, A, Fiorillo, A, Petrosino, M. | 登録日 | 2016-10-10 | 公開日 | 2017-12-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme. PLoS ONE, 13, 2018
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5M6Z
| The X-ray structure of human M189I PGK-1 mutant in partially closed conformation | 分子名称: | 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Ilari, A, Fiorillo, A, Petrosino, M, Cipollone, A. | 登録日 | 2016-10-26 | 公開日 | 2017-11-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme. PLoS ONE, 13, 2018
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5MRA
| human SCBD (sorcin calcium binding domain) in complex with doxorubicin | 分子名称: | DIMETHYL SULFOXIDE, DOXORUBICIN, MAGNESIUM ION, ... | 著者 | Ilari, A, Fiorillo, A, Colotti, G, Genovese, I. | 登録日 | 2016-12-22 | 公開日 | 2017-11-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.74 Å) | 主引用文献 | Binding of doxorubicin to Sorcin impairs cell death and increases drug resistance in cancer cells. Cell Death Dis, 8, 2017
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6RB5
| Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide | 分子名称: | 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Ilari, A, Fiorillo, A, Battista, T, Mocci, S. | 登録日 | 2019-04-09 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | 主引用文献 | Spiro-containing derivatives show antiparasitic activity against Trypanosoma brucei through inhibition of the trypanothione reductase enzyme. Plos Negl Trop Dis, 14, 2020
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6ER5
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5M3U
| The X-ray structure of human V216F phosphoglycerate kinase 1 mutant | 分子名称: | 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Ilari, A, Fiorillo, A, Cipollone, A, Petrosino, M. | 登録日 | 2016-10-17 | 公開日 | 2017-12-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme. PLoS ONE, 13, 2018
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4K1F
| Crystal structure of reduced tryparedoxin peroxidase from leishmania major at 2.34 A resolution | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Ilari, A, Fiorillo, A, Di Chiaro, F. | 登録日 | 2013-04-05 | 公開日 | 2014-04-09 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking Sci Rep, 5, 2015
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5MXM
| The X-ray structure of human M190I phosphoglycerate kinase 1 mutant | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Ilari, A, Fiorillo, A, Cipollone, A, Petrosino, M. | 登録日 | 2017-01-23 | 公開日 | 2018-02-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme. PLoS ONE, 13, 2018
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5O7D
| The X-ray structure of human R38M phosphoglycerate kinase 1 mutant | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Phosphoglycerate kinase 1 | 著者 | Ilari, A, Fiorillo, A, Cipollone, A, Petrosino, M. | 登録日 | 2017-06-08 | 公開日 | 2018-06-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme. PLoS ONE, 13, 2018
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6YLZ
| X-ray structure of the K72I,Y129F,R133L, H199A quadruple mutant of PNP-oxidase from E. coli | 分子名称: | FLAVIN MONONUCLEOTIDE, PHOSPHATE ION, Pyridoxine/pyridoxamine 5'-phosphate oxidase, ... | 著者 | Battista, T, Sularea, M, Barile, A, Fiorillo, A, Tramonti, A, Ilari, A. | 登録日 | 2020-04-07 | 公開日 | 2021-04-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.558 Å) | 主引用文献 | Identification and characterization of the pyridoxal 5'-phosphate allosteric site in Escherichia coli pyridoxine 5'-phosphate oxidase. J.Biol.Chem., 296, 2021
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6YMH
| X-ray structure of the K72I, Y129F, R133L, H199A quadruple mutant of PNP-oxidase from E. coli in complex with PLP | 分子名称: | FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, Pyridoxine/pyridoxamine 5'-phosphate oxidase, ... | 著者 | Battista, T, Sularea, M, Barile, A, Fiorillo, A, Tramonti, A, Ilari, A. | 登録日 | 2020-04-08 | 公開日 | 2021-04-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.417 Å) | 主引用文献 | Identification and characterization of the pyridoxal 5'-phosphate allosteric site in Escherichia coli pyridoxine 5'-phosphate oxidase. J.Biol.Chem., 296, 2021
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4UPG
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8PF4
| Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | 分子名称: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | 登録日 | 2023-06-15 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8PF3
| Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | 分子名称: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | 登録日 | 2023-06-15 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8PF5
| Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | 分子名称: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | 登録日 | 2023-06-15 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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4ADW
| CRYSTAL STRUCTURE OF LEISHMANIA INFANTUM TRYPANOTHIONE REDUCTASE IN COMPLEX WITH NADPH AND TRYPANOTHIONE | 分子名称: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Baiocco, P, Ilari, A, Colotti, G, Malatesta, F, Fiorillo, A. | 登録日 | 2012-01-04 | 公開日 | 2013-01-16 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.61 Å) | 主引用文献 | Inhibition of Leishmania Infantum Trypanothione Reductase by Azole-Based Compounds: A Comparative Analysis with its Physiological Substrate by X-Ray Crystallography. Chemmedchem, 8, 2013
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4A25
| X-ray structure Dps from Kineococcus radiotolerans in complex with Mn (II) ions. | 分子名称: | CHLORIDE ION, FERRITIN DPS FAMILY PROTEIN, MANGANESE (II) ION | 著者 | Ilari, A, Fiorillo, A, Ardini, M, Stefanini, S, Chiancone, E. | 登録日 | 2011-09-22 | 公開日 | 2012-10-03 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Kineococcus Radiotolerans Dps Forms a Heteronuclear Mn-Fe Ferroxidase Center that May Explain the Mn-Dependent Protection Against Oxidative Stress. Biochim.Biophys.Acta, 1830, 2013
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2UZZ
| X-ray structure of N-methyl-L-tryptophan oxidase (MTOX) | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, N-METHYL-L-TRYPTOPHAN OXIDASE, SODIUM ION | 著者 | Ilari, A, Fiorillo, A, Franceschini, S, Bonamore, A, Colotti, G, Boffi, A. | 登録日 | 2007-05-03 | 公開日 | 2008-01-22 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | The X-Ray Structure of N-Methyltryptophan Oxidase Reveals the Structural Determinants of Substrate Specificity. Proteins, 71, 2008
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2VY0
| The X-ray structure of endo-beta-1,3-glucanase from Pyrococcus furiosus | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | 著者 | Ilari, A, Fiorillo, A. | 登録日 | 2008-07-15 | 公開日 | 2009-03-24 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Crystal Structure of a Family 16 Endoglucanase from the Hyperthermophile Pyrococcus Furiosus-Structural Basis of Substrate Recognition. FEBS J., 276, 2009
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