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6RX0
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BU of 6rx0 by Molmil
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
6RX6
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BU of 6rx6 by Molmil
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
4JEF
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BU of 4jef by Molmil
Crystal structure of human thymidylate synthase Y202A in inactive conformation.
分子名称: SULFATE ION, Thymidylate synthase
著者Tochowicz, A, Stroud, R.M, Wade, R.C.
登録日2013-02-26
公開日2014-08-20
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.311 Å)
主引用文献Hotspots in an obligate homodimeric anticancer target. Structural and functional effects of interfacial mutations in human thymidylate synthase.
J.Med.Chem., 58, 2015
6TBX
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BU of 6tbx by Molmil
Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor
分子名称: 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol, ACETATE ION, GLYCEROL, ...
著者Landi, G, Tassone, G, Pozzi, C, Mangani, S.
登録日2019-11-04
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor.
Acta Crystallogr D Struct Biol, 76, 2020
4KPW
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BU of 4kpw by Molmil
Crystal structure of His-tagged human thymidylate synthase R175A mutant
分子名称: 1,2-ETHANEDIOL, SULFATE ION, Thymidylate synthase
著者Pozzi, C, Mangani, S.
登録日2013-05-14
公開日2014-05-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Hotspots in an obligate homodimeric anticancer target. Structural and functional effects of interfacial mutations in human thymidylate synthase.
J.Med.Chem., 58, 2015
4LEN
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BU of 4len by Molmil
CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid
分子名称: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid, Beta-lactamase
著者Tondi, D.
登録日2013-06-26
公開日2014-06-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Targeting Class A and C Serine beta-Lactamases with a Broad-Spectrum Boronic Acid Derivative.
J.Med.Chem., 57, 2014
6GDO
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BU of 6gdo by Molmil
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
6GD0
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BU of 6gd0 by Molmil
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
6GCK
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BU of 6gck by Molmil
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
6GEX
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BU of 6gex by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 2h (F246)
分子名称: 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide, ACETATE ION, GLYCEROL, ...
著者Pozzi, C, Landi, G, Mangani, S.
登録日2018-04-27
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
6GD4
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BU of 6gd4 by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188)
分子名称: 2-amino-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ...
著者Landi, G, Pozzi, C, Mangani, S.
登録日2018-04-21
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.42 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
6GCQ
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BU of 6gcq by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192)
分子名称: 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.58 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
6GCL
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BU of 6gcl by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020)
分子名称: 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase
著者Landi, G, Pozzi, C, 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 (1.95 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
6GCP
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BU of 6gcp by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186)
分子名称: 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ...
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 (1.52 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
6GDP
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BU of 6gdp by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 4l (F162)
分子名称: 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ...
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 (1.52 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
6GEY
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BU of 6gey by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 4g (F125)
分子名称: 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Landi, G, Pozzi, C, Mangani, S.
登録日2018-04-27
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.56 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
5CHP
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BU of 5chp by Molmil
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
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件を2024-11-06に公開中

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