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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3N5E
 | | Crystal Structure of human thymidylate synthase bound to a peptide inhibitor | | Descriptor: | SULFATE ION, Synthetic peptide LR, Thymidylate synthase | | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2010-05-25 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3N5G
 | | Crystal Structure of histidine-tagged human thymidylate synthase | | Descriptor: | SULFATE ION, Thymidylate synthase | | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2010-05-25 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2AAZ
 | | Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | Deposit date: | 2005-07-14 | | Release date: | 2005-12-06 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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3IJZ
 | | Lactobacillus casei Thymidylate Synthase ternary complex with dUMP and Pthalimidic derivative 15C | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | Deposit date: | 2009-08-05 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3IK0
 | | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide, Thymidylate synthase | | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | Deposit date: | 2009-08-05 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3IK1
 | | Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, Thymidylate synthase | | Authors: | Pozzi, C, Cancian, L, Leone, R, Luciani, R, Ferrari, S, Mangani, S, Costi, M.P. | | Deposit date: | 2009-08-05 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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2A9W
 | | E. coli TS complexed with dUMP and inhibitor GA9 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-BROMOPHENOL, 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE, ... | | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | Deposit date: | 2005-07-12 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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3UWL
 | | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | | Descriptor: | 1,2-ETHANEDIOL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | | Deposit date: | 2011-12-02 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism.
Acta Crystallogr.,Sect.D, 68, 2012
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4CVY
 | | Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron. | | Descriptor: | DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION | | Authors: | Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
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3BZ0
 | | Lactobacillus Casei Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Cancian, L, Costi, M.P, Ferrari, S, Luciani, R, Mangani, S. | | Deposit date: | 2008-01-17 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3C0A
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-19 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BNZ
 | | Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, PHOSPHATE ION, ... | | Authors: | Leone, R, Cancian, L, Luciani, R, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2007-12-15 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BYX
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-16 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3C06
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-18 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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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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5L4N
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-26 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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6QYQ
 | | Crystal structure of human thymidylate synthase (hTS) variant R175C | | Descriptor: | CHLORIDE ION, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Mangani, M. | | Deposit date: | 2019-03-09 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural and Functional Characterization of the Human Thymidylate Synthase (hTS) Interface Variant R175C, New Perspectives for the Development of hTS Inhibitors.
Molecules, 24, 2019
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6QXH
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6QXG
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6QXS
 | | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with FdUMP | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Mangani, M. | | Deposit date: | 2019-03-07 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities.
Molecules, 24, 2019
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3H4V
 | | Selective screening and design to identify inhibitors of leishmania major pteridine reductase 1 | | Descriptor: | METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | | Authors: | Mcluskey, K, Gibellini, F, Hunter, W.N. | | Deposit date: | 2009-04-21 | | Release date: | 2009-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development
Proc.Natl.Acad.Sci.USA, 105, 2008
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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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2QHX
 | | Structure of Pteridine Reductase from Leishmania major complexed with a ligand | | Descriptor: | IODIDE ION, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Gibellini, F, Mcluskey, K, Tulloch, L, Hunter, W.N. | | Deposit date: | 2007-07-03 | | Release date: | 2007-12-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Proc.Natl.Acad.Sci.USA, 105, 2008
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