4O1X
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6ZXO
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5IZC
| Trypanosoma brucei PTR1 in complex with inhibitor F032 | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pozzi, C, Landi, G, Di Pisa, F, Mangani, S. | Deposit date: | 2016-03-25 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 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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5JDC
| Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JCJ
| Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) | Descriptor: | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | Deposit date: | 2016-04-15 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JCX
| Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | Deposit date: | 2016-04-15 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JDI
| Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | Descriptor: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5K6A
| Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1 | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | Deposit date: | 2016-05-24 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules, 22, 2017
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4JEF
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4KPW
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5J7W
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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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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
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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
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4P8N
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | Descriptor: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 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 (1.79 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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4P8K
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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
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4P8L
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | Descriptor: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 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 (2.02 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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4P8T
| Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | 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 (2.55 Å) | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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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
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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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6QYA
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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
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