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PDB: 18 件
1J3K
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BU of 1j3k by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
6A2M
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BU of 6a2m by Molmil
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
7F3Y
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BU of 7f3y by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Tanramluk, D, Yuvaniyama, J, Yuthavong, Y.
登録日2021-06-17
公開日2021-09-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.252 Å)
主引用文献MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
1J3J
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BU of 1j3j by Molmil
Double mutant (C59R+S108N) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with pyrimethamine, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
3QGT
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BU of 3qgt by Molmil
Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuthavong, Y.
登録日2011-01-24
公開日2011-06-29
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
1J3I
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BU of 1j3i by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
6A2O
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BU of 6a2o by Molmil
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
6A2K
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BU of 6a2k by Molmil
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
3UM5
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BU of 3um5 by Molmil
Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Kamchonwongpaisan, S, Chitnumsub, P, Yuthavong, Y.
登録日2011-11-12
公開日2012-07-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
4DPD
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BU of 4dpd by Molmil
WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ...
著者Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D.
登録日2012-02-13
公開日2012-11-14
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
7CTW
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BU of 7ctw by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 820, NADPH, dUMP
分子名称: 1-(2-methylsulfanylphenyl)piperazine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2020-08-20
公開日2021-04-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021
3DG8
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BU of 3dg8 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
3UM8
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BU of 3um8 by Molmil
Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH
分子名称: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y.
登録日2011-11-12
公開日2012-07-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
7F3Z
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BU of 7f3z by Molmil
Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2021-06-17
公開日2021-09-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
3UM6
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BU of 3um6 by Molmil
Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP
分子名称: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y.
登録日2011-11-12
公開日2012-07-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil.
Antimicrob.Agents Chemother., 56, 2012
7CTZ
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BU of 7ctz by Molmil
Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 148, NADPH, and dUMP
分子名称: 1-[3-(trifluoromethyl)phenyl]urea, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vitsupakorn, D.
登録日2020-08-20
公開日2022-02-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021
3DGA
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BU of 3dga by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
7CTY
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BU of 7cty by Molmil
Wild type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), fragment 263, NADP+, dUMP
分子名称: Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHATE ION, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2020-08-20
公開日2021-03-31
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021

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件を2024-07-10に公開中

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