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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6RXC
| Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
4P8C
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8M
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8P
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-03-31 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
4P8Y
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | Descriptor: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2014-04-01 | Release date: | 2014-12-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6RX5
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | 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 (1.42 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
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
|
|
4E28
| Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | Descriptor: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | Deposit date: | 2012-03-07 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J.Med.Chem., 55, 2012
|
|
4CJX
| The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... | Authors: | Eadsforth, T.C, Hunter, W.N. | Deposit date: | 2013-12-23 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity. J.Med.Chem., 58, 2015
|
|