6KCM
 
 | | Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S with pterin and p-hydrobenzoate | | 分子名称: | 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase-dihydropteroate synthase, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Yuthavong, Y. | | 登録日 | 2019-06-28 | | 公開日 | 2020-02-12 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The structure of Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance.
Febs J., 287, 2020
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7FGX
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | 登録日 | 2021-07-28 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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7FGY
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | 登録日 | 2021-07-28 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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4TMR
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate . | | 分子名称: | CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | 登録日 | 2014-06-02 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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6KOT
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6LEV
 | | 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
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6KPR
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6LEU
 | | 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
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6LHJ
 | | 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
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6LH9
 | | 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
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6LEZ
 | | 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
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6LHI
 | | 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
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4O6Z
 | | Crystal structure of serine hydroxymethyltransferase with covalently bound PLP Schiff-base from Plasmodium falciparum | | 分子名称: | PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | | 登録日 | 2013-12-24 | | 公開日 | 2014-06-11 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | The structure of Plasmodium falciparum serine hydroxymethyltransferase reveals a novel redox switch that regulates its activities.
Acta Crystallogr.,Sect.D, 70, 2014
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4OYT
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with D-serine and folinic acid | | 分子名称: | (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | | 登録日 | 2014-02-13 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control.
Acta Crystallogr.,Sect.D, 70, 2014
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4PFN
 | | Crystal structure of Plasmodium vivax SHMT with L-serine Schiff base | | 分子名称: | CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, SERINE, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | | 登録日 | 2014-04-30 | | 公開日 | 2014-12-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control.
Acta Crystallogr.,Sect.D, 70, 2014
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4PFF
 | | Crystal structure of Plasmodium vivax SHMT with PLP Schiff base | | 分子名称: | PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase, putative | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | | 登録日 | 2014-04-29 | | 公開日 | 2014-12-17 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control.
Acta Crystallogr.,Sect.D, 70, 2014
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4TN4
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | 分子名称: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | 登録日 | 2014-06-03 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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7CTY
 | | 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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7CTW
 | | 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
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7CTZ
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6II7
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6KP7
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6KP2
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7F3Y
 | | 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
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7F3Z
 | | 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
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