6RXC
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![BU of 6rxc by Molmil](/molmil-images/mine/6rxc) | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | 分子名称: | 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 | 著者 | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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6RX0
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![BU of 6rx0 by Molmil](/molmil-images/mine/6rx0) | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | 分子名称: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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6RX6
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![BU of 6rx6 by Molmil](/molmil-images/mine/6rx6) | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | 分子名称: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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6RX5
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![BU of 6rx5 by Molmil](/molmil-images/mine/6rx5) | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | 分子名称: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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4P8P
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![BU of 4p8p by Molmil](/molmil-images/mine/4p8p) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | 分子名称: | (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, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-03-31 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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4P8Y
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![BU of 4p8y by Molmil](/molmil-images/mine/4p8y) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | 分子名称: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-04-01 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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5IZC
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![BU of 5izc by Molmil](/molmil-images/mine/5izc) | Trypanosoma brucei PTR1 in complex with inhibitor F032 | 分子名称: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Pozzi, C, Landi, G, Di Pisa, F, Mangani, S. | 登録日 | 2016-03-25 | 公開日 | 2017-04-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | 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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5J7W
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![BU of 5j7w by Molmil](/molmil-images/mine/5j7w) | |
4P8N
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![BU of 4p8n by Molmil](/molmil-images/mine/4p8n) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | 分子名称: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-03-31 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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4P8K
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![BU of 4p8k by Molmil](/molmil-images/mine/4p8k) | |
5CHP
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![BU of 5chp by Molmil](/molmil-images/mine/5chp) | T. maritima ThyX in complex with TyC5-03 | 分子名称: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase ThyX | 著者 | Surade, S, Luciani, R, Saxena, P, Santucci, M, Ferrari, S, Venturelli, A, Marverti, G, Ponterini, G, Abell, C.A, Blundell, T.L, Costi, M.P. | 登録日 | 2015-07-10 | 公開日 | 2016-10-19 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Identification of inhibitors targeting substrate-binding site in Mycobacterium tuberculosis FAD-dependent Thymidylate synthase (ThyX) through Virtual Screening: A New study de-fining the binding mechanism of Inhibitors To Be Published
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5JDC
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![BU of 5jdc by Molmil](/molmil-images/mine/5jdc) | Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | 分子名称: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | 著者 | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | 登録日 | 2016-04-16 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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4P8C
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![BU of 4p8c by Molmil](/molmil-images/mine/4p8c) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | 分子名称: | (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, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-03-31 | 公開日 | 2014-12-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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5JCJ
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![BU of 5jcj by Molmil](/molmil-images/mine/5jcj) | Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) | 分子名称: | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | 登録日 | 2016-04-15 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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4P8L
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![BU of 4p8l by Molmil](/molmil-images/mine/4p8l) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | 分子名称: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-03-31 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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4P8M
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![BU of 4p8m by Molmil](/molmil-images/mine/4p8m) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | 分子名称: | (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, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-03-31 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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5JCX
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![BU of 5jcx by Molmil](/molmil-images/mine/5jcx) | Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | 分子名称: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | 著者 | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | 登録日 | 2016-04-15 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JDI
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![BU of 5jdi by Molmil](/molmil-images/mine/5jdi) | Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2) | 分子名称: | 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | 登録日 | 2016-04-16 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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4P8T
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![BU of 4p8t by Molmil](/molmil-images/mine/4p8t) | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | 分子名称: | (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, ... | 著者 | Neres, J, Pojer, F, Cole, S.T. | 登録日 | 2014-04-01 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1. Acs Chem.Biol., 10, 2015
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2YHI
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![BU of 2yhi by Molmil](/molmil-images/mine/2yhi) | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | 分子名称: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | 著者 | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | 登録日 | 2011-05-03 | 公開日 | 2012-05-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 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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2YHU
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![BU of 2yhu by Molmil](/molmil-images/mine/2yhu) | Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | 分子名称: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | 登録日 | 2011-05-06 | 公開日 | 2012-05-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 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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4O7U
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![BU of 4o7u by Molmil](/molmil-images/mine/4o7u) | Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7 | 分子名称: | 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, ... | 著者 | Mangani, S, Pozzi, C. | 登録日 | 2013-12-26 | 公開日 | 2014-12-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors. Eur.J.Med.Chem., 123, 2016
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6GD0
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![BU of 6gd0 by Molmil](/molmil-images/mine/6gd0) | Trypanosoma brucei PTR1 in complex with inhibitor 4g (F133) | 分子名称: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2018-04-20 | 公開日 | 2019-04-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GCK
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![BU of 6gck by Molmil](/molmil-images/mine/6gck) | Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) | 分子名称: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Pozzi, C, Landi, G, Mangani, S. | 登録日 | 2018-04-18 | 公開日 | 2019-04-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GDO
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![BU of 6gdo by Molmil](/molmil-images/mine/6gdo) | Trypanosoma brucei PTR1 in complex with inhibitor 2g (F240) | 分子名称: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Pozzi, C, Landi, G, Mangani, S. | 登録日 | 2018-04-24 | 公開日 | 2019-04-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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