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PDB: 334 件
6PFA
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BU of 6pfa by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-((4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)methyl)benzoic acid.
分子名称: 2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFI
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BU of 6pfi by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 3-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-(carboxymethyl)benzoic acid.
分子名称: 3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Anderson, K.S, Jorgensen, W.L, Valhondo, M.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFE
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BU of 6pfe by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxybenzoic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.812 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFH
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BU of 6pfh by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Czyzyk, D.C, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFD
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BU of 6pfd by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.324 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
3HBB
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BU of 3hbb by Molmil
Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate
分子名称: 1,2-ETHANEDIOL, Dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Schormann, N, Senkovich, O, Chattopadhyay, D.
登録日2009-05-04
公開日2009-05-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate.
Acta Crystallogr.,Sect.D, 65, 2009
6KP7
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BU of 6kp7 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12154
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-14
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6KP2
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BU of 6kp2 by Molmil
Quadruple mutant plasmodium falciparum dihydrofolate reductase complexed with B10042
分子名称: 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-14
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.973 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6KOT
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BU of 6kot by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12128 and NADPH
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-13
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.149 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6LEV
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BU of 6lev by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH
分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-11-27
公開日2020-12-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.644 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6KPR
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BU of 6kpr by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12155 inhibitor
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-15
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6LEU
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BU of 6leu by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH
分子名称: 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-11-27
公開日2020-12-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LHJ
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BU of 6lhj by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH
分子名称: 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-09
公開日2020-11-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LH9
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BU of 6lh9 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH
分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-07
公開日2020-12-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.644 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LEZ
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BU of 6lez by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH
分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-11-27
公開日2020-12-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.644 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
6LHI
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BU of 6lhi by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH
分子名称: 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-12-09
公開日2020-12-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
3IRM
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BU of 3irm by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH Cycloguanil
分子名称: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-24
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
3I3R
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BU of 3i3r by Molmil
X-ray structure dihydrofolate reductase/thymidylate synthase from babesia bovis at 2.35A resolution
分子名称: CHLORIDE ION, Dihydrofolate reductase/thymidylate synthase
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID), Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2009-06-30
公開日2009-08-18
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis.
Acta Crystallogr.,Sect.F, 67, 2011
3IRO
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BU of 3iro by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate
分子名称: 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine, ACETATE ION, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-24
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
6N1T
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BU of 6n1t by Molmil
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
6N1S
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BU of 6n1s by Molmil
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
3INV
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BU of 3inv by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP AND C-448 ANTIFOLATE
分子名称: 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-13
公開日2010-07-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
3IRN
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BU of 3irn by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH AND Cycloguanil
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Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-24
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
3CLB
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BU of 3clb by Molmil
Structure of bifunctional TcDHFR-TS in complex with TMQ
分子名称: 1,2-ETHANEDIOL, DHFR-TS, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Schormann, N, Senkovich, O, Chattopadhyay, D.
登録日2008-03-18
公開日2009-01-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Proteins, 73, 2008
3CL9
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BU of 3cl9 by Molmil
Structure of bifunctional TcDHFR-TS in complex with MTX
分子名称: 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS), ...
著者Schormann, N, Senkovich, O, Chattopadhyay, D.
登録日2008-03-18
公開日2009-01-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Proteins, 73, 2008

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