5NOO
 
 | | Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP and Tomudex | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase | | 著者 | Wilk, P, Jarmula, A, Maj, P, Dowiercial, A, Banaszak, K, Rypniewski, W, Rode, W. | | 登録日 | 2017-04-12 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS.
J. Mol. Graph. Model., 77, 2017
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6AOG
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (pyrimethamine) | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ... | | 著者 | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | 登録日 | 2017-08-16 | | 公開日 | 2018-08-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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6AOH
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-(3-(2-methoxypyrimidin-5-yl)phenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-2533) | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine, ... | | 著者 | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | 登録日 | 2017-08-16 | | 公開日 | 2018-08-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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6AOI
 | | Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine (TRC-2528) | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine, ... | | 著者 | Thomas, S.B, Li, Y, Chen, Z, Lu, H. | | 登録日 | 2017-08-16 | | 公開日 | 2018-08-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.97 Å) | | 主引用文献 | Identification of selective, brain penetrant Toxoplasma gondii dihydrofolate reductase inhibitors for the treatment of toxoplasmosis
To Be Published
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6AUJ
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6F6Z
 | | Mouse Thymidylate Synthase Cocrystallized with N(4)OHdCMP and Soaked in Methylenetetrahydrofolate | | 分子名称: | (2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid, 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate), Thymidylate synthase | | 著者 | Wilk, P, Jarmula, A, Maj, P, Rode, W. | | 登録日 | 2017-12-06 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.127 Å) | | 主引用文献 | Molecular Mechanism of Thymidylate Synthase Inhibition by N4-Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies
Int J Mol Sci, 22, 2021
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6CDZ
 | | E. coli thymidylate synthase mutant I264Am | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2'-deoxy-5'-uridylic acid, ... | | 著者 | Finer-moore, J.S, Lee, T.T, Stroud, R.M. | | 登録日 | 2018-02-09 | | 公開日 | 2018-05-16 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | A Single Mutation Traps a Half-Sites Reactive Enzyme in Midstream, Explaining Asymmetry in Hydride Transfer.
Biochemistry, 57, 2018
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6GKO
 | | Mouse thymidylate synthase cocrystallized with dUMP and soaked in phenolphthalein | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one, DIMETHYL SULFOXIDE, ... | | 著者 | Maj, P, Wilk, P, Jarmula, A, Weiss, M.S, Rode, W. | | 登録日 | 2018-05-21 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.839 Å) | | 主引用文献 | Thymidylate synthase fragment screening
To Be Published
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6A2N
 | | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2L
 | | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2P
 | | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2O
 | | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2K
 | | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2M
 | | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | 登録日 | 2018-06-12 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6GYJ
 | | Mouse thymidylate synthase crystal soaked in phenolphthalein | | 分子名称: | 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one, DIMETHYL SULFOXIDE, SULFATE ION, ... | | 著者 | Maj, P, Jarmula, A, Wilk, P, Weiss, M.S, Rode, W. | | 登録日 | 2018-06-30 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Thymidylate synthase fragment screening
To be published
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6A9A
 | | Ternary complex crystal structure of dCH with dCMP and THF | | 分子名称: | (6S)-5,6,7,8-TETRAHYDROFOLATE, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, Deoxycytidylate 5-hydroxymethyltransferase, ... | | 著者 | Park, S.H, Song, H.K. | | 登録日 | 2018-07-12 | | 公開日 | 2019-01-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A cytosine modification mechanism revealed by the structure of a ternary complex of deoxycytidylate hydroxymethylase from bacteriophage T4 with its cofactor and substrate.
Iucrj, 6, 2019
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6A9B
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6N1T
 | | Toxoplasma gondii TS-DHFR in complex with selective inhibitor 3 | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine, ... | | 著者 | Hopper, A.T, Brockman, A, Wise, A, Gould, J, Barks, J, Radke, J.B, Sibley, L.D, Zou, Y, Thomas, S.B. | | 登録日 | 2018-11-11 | | 公開日 | 2019-01-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.
J. Med. Chem., 62, 2019
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6N1S
 | | Toxoplasma gondii TS-DHFR in complex with selective inhibitor 29 | | 分子名称: | 1,2-ETHANEDIOL, 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ... | | 著者 | Hopper, A.T, Brockman, A, Wise, A, Gould, J, Barks, J, Radke, J.B, Sibley, L.D, Zou, Y, Thomas, S.B. | | 登録日 | 2018-11-11 | | 公開日 | 2019-01-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.
J. Med. Chem., 62, 2019
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6NNR
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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 | | 分子名称: | 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, ... | | 著者 | Pozzi, C, Mangani, M. | | 登録日 | 2019-03-07 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | | 主引用文献 | 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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6QYQ
 | | Crystal structure of human thymidylate synthase (hTS) variant R175C | | 分子名称: | 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, ... | | 著者 | Pozzi, C, Mangani, M. | | 登録日 | 2019-03-09 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | 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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