6YLZ
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![BU of 6ylz by Molmil](/molmil-images/mine/6ylz) | X-ray structure of the K72I,Y129F,R133L, H199A quadruple mutant of PNP-oxidase from E. coli | Descriptor: | FLAVIN MONONUCLEOTIDE, PHOSPHATE ION, Pyridoxine/pyridoxamine 5'-phosphate oxidase, ... | Authors: | Battista, T, Sularea, M, Barile, A, Fiorillo, A, Tramonti, A, Ilari, A. | Deposit date: | 2020-04-07 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.558 Å) | Cite: | 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
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![BU of 6ymh by Molmil](/molmil-images/mine/6ymh) | X-ray structure of the K72I, Y129F, R133L, H199A quadruple mutant of PNP-oxidase from E. coli in complex with PLP | Descriptor: | FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, Pyridoxine/pyridoxamine 5'-phosphate oxidase, ... | Authors: | Battista, T, Sularea, M, Barile, A, Fiorillo, A, Tramonti, A, Ilari, A. | Deposit date: | 2020-04-08 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.417 Å) | Cite: | 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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8PF3
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![BU of 8pf3 by Molmil](/molmil-images/mine/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 | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8PF4
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![BU of 8pf4 by Molmil](/molmil-images/mine/8pf4) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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8PF5
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![BU of 8pf5 by Molmil](/molmil-images/mine/8pf5) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
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2JC2
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![BU of 2jc2 by Molmil](/molmil-images/mine/2jc2) | The crystal structure of the natural F112L human sorcin mutant | Descriptor: | SORCIN, SULFATE ION | Authors: | Franceschini, S, Ilari, A, Colotti, G, Chiancone, E. | Deposit date: | 2006-12-19 | Release date: | 2007-08-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular Basis for the Impaired Function of the Natural F112L Sorcin Mutant: X-Ray Crystal Structure, Calcium Affinity, and Interaction with Annexin Vii and the Ryanodine Receptor. Faseb J., 22, 2008
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3S9F
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![BU of 3s9f by Molmil](/molmil-images/mine/3s9f) | |
3TUE
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![BU of 3tue by Molmil](/molmil-images/mine/3tue) | |
4UQV
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![BU of 4uqv by Molmil](/molmil-images/mine/4uqv) | |
7AHW
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![BU of 7ahw by Molmil](/molmil-images/mine/7ahw) | |
7ALY
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![BU of 7aly by Molmil](/molmil-images/mine/7aly) | |
7AMX
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![BU of 7amx by Molmil](/molmil-images/mine/7amx) | |
3G8M
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![BU of 3g8m by Molmil](/molmil-images/mine/3g8m) | Serine Hydroxymethyltransferase Y55F Mutant | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase | Authors: | Angelucci, F, Ilari, A. | Deposit date: | 2009-02-12 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Role of a conserved active site cation-pi interaction in Escherichia coli serine hydroxymethyltransferase. Biochemistry, 48, 2009
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4ADW
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![BU of 4adw by Molmil](/molmil-images/mine/4adw) | CRYSTAL STRUCTURE OF LEISHMANIA INFANTUM TRYPANOTHIONE REDUCTASE IN COMPLEX WITH NADPH AND TRYPANOTHIONE | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Baiocco, P, Ilari, A, Colotti, G, Malatesta, F, Fiorillo, A. | Deposit date: | 2012-01-04 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.61 Å) | Cite: | 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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4APN
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![BU of 4apn by Molmil](/molmil-images/mine/4apn) | Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor | Descriptor: | 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Baiocco, P, Ilari, A, Colotti, G, Biava, M. | Deposit date: | 2012-04-04 | Release date: | 2013-04-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | 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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5BY9
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![BU of 5by9 by Molmil](/molmil-images/mine/5by9) | |
2JK6
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![BU of 2jk6 by Molmil](/molmil-images/mine/2jk6) | Structure of Trypanothione Reductase from Leishmania infantum | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TRYPANOTHIONE REDUCTASE | Authors: | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | Deposit date: | 2008-08-21 | Release date: | 2009-04-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Molecular Basis of Antimony Treatment in Leishmaniasis. J.Med.Chem., 52, 2009
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5M5J
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![BU of 5m5j by Molmil](/molmil-images/mine/5m5j) | Thioredoxin reductase from Giardia duodenalis | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SODIUM ION, Thioredoxin reductase | Authors: | Fiorillo, A, Ilari, A, Lalle, M. | Deposit date: | 2016-10-21 | Release date: | 2017-05-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural characterization of Giardia duodenalis thioredoxin reductase (gTrxR) and computational analysis of its interaction with NBDHEX. Eur J Med Chem, 135, 2017
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5SMJ
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![BU of 5smj by Molmil](/molmil-images/mine/5smj) | Trypanothione reductase | Descriptor: | BROMIDE ION, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fiorillo, A, Ilari, A. | Deposit date: | 2022-03-05 | Release date: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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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4BHD
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![BU of 4bhd by Molmil](/molmil-images/mine/4bhd) | |
2VXX
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![BU of 2vxx by Molmil](/molmil-images/mine/2vxx) | X-ray structure of DpsA from Thermosynechococcus elongatus | Descriptor: | DI(HYDROXYETHYL)ETHER, FE (III) ION, STARVATION INDUCED DNA BINDING PROTEIN, ... | Authors: | Franceschini, S, Ilari, A. | Deposit date: | 2008-07-14 | Release date: | 2009-11-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Thermosynechococcus Elongatus Dpsa Binds Zn(II) at a Unique Three Histidine-Containing Ferroxidase Center and Utilizes O2 as Iron Oxidant with Very High Efficiency, Unlike the Typical Dps Proteins. FEBS J., 277, 2010
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2W0H
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![BU of 2w0h by Molmil](/molmil-images/mine/2w0h) | X ray structure of Leishmania infantum Trypanothione reductase in complex with antimony and NADPH | Descriptor: | ANTIMONY (III) ION, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Baiocco, P, Colotti, G, Franceschini, S, Ilari, A. | Deposit date: | 2008-08-18 | Release date: | 2009-04-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Molecular Basis of Antimony Treatment in Leishmaniasis. J.Med.Chem., 52, 2009
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2X50
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![BU of 2x50 by Molmil](/molmil-images/mine/2x50) | Crystal structure of Trypanothione reductase from Leishmania infantum in complex with NADPH and silver | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SILVER ION, ... | Authors: | Baiocco, P, Ilari, A, Colotti, G. | Deposit date: | 2010-02-03 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Inhibitory Effect of Silver Nanoparticles on Trypanothione Reductase Activity and Leishmania Infantum Proliferation Acs Med.Chem.Lett., 2, 2011
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5S9V
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![BU of 5s9v by Molmil](/molmil-images/mine/5s9v) | |
5S9W
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![BU of 5s9w by Molmil](/molmil-images/mine/5s9w) | |