7FPQ
| DHFR:NADP+:FOL complex at 280 K (multi-crystal) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-09 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FQ3
| DHFR:NADP+:FOL complex at 310 K (crystal 1) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FPL
| DHFR:NADP+:FOL complex at 280 K (crystal 1) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-09 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FQ7
| DHFR:NADP+:FOL complex (crystal 1, pass 1, 295 K) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FQ9
| DHFR:NADP+:FOL complex (crystal 1, pass 3, 295 K) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FQB
| DHFR:NADP+:FOL complex (crystal 1, pass 5, 295 K) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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7FQC
| DHFR:NADP+:FOL complex (crystal 2, pass 1, 295 K) | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Proc.Natl.Acad.Sci.USA, 121, 2024
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6WEP
| Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site | Descriptor: | Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Czyzyk, D.J, Ruiz, V.G, Kumar, V.P, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-04-02 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitor Bioorg.Med.Chem.Lett., 30, 2020
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7CTY
| Wild type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), fragment 263, NADP+, dUMP | Descriptor: | Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHATE ION, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2020-08-20 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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 | Descriptor: | 1-(2-methylsulfanylphenyl)piperazine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2020-08-20 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | 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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3UM5
| Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Kamchonwongpaisan, S, Chitnumsub, P, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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3UM6
| Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP | Descriptor: | 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, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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3UM8
| Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH | Descriptor: | 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, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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8JFC
| V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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8JFB
| V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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8JFD
| V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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3CLB
| Structure of bifunctional TcDHFR-TS in complex with TMQ | Descriptor: | 1,2-ETHANEDIOL, DHFR-TS, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2008-03-18 | Release date: | 2009-01-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 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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1QZF
| Crystal structure of DHFR-TS from Cryptosporidium hominis | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FOLIC ACID, ... | Authors: | O'Neil, R.H, Lilien, R.H, Donald, B.R, Stroud, R.M, Anderson, A.C. | Deposit date: | 2003-09-16 | Release date: | 2003-11-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Phylogenetic classification of protozoa based on the structure of the linker domain in the bifunctional enzyme, dihydrofolate reductase-thymidylate synthase J.Biol.Chem., 278, 2003
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2H2Q
| Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate synthase | Descriptor: | 2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Senkovich, O, Schormann, N, Chattopadhyay, D. | Deposit date: | 2006-05-19 | Release date: | 2008-04-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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8DAE
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4DPD
| WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | Authors: | 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. | Deposit date: | 2012-02-13 | Release date: | 2012-11-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target Proc.Natl.Acad.Sci.USA, 109, 2012
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5T7O
| Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase in complex with (6S)-5,6,7,8-TETRAHYDROFOLATE | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ... | Authors: | Di Pisa, F, Dello Iacono, L, Bonucci, A, Mangani, S. | Deposit date: | 2016-09-05 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase in complex with (6S)-5,6,7,8-TETRAHYDROFOLATE To Be Published
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5T0L
| Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF and 5-(4-(3,4-dichlorophenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-15) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine, ... | Authors: | Thomas, S.B, Chen, Z, Lu, H, Li, Y. | Deposit date: | 2016-08-16 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design. ACS Med Chem Lett, 7, 2016
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4EIL
| Crystal Structure of the loop truncated Toxoplasma gondii TS-DHFR | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Sharma, H. | Deposit date: | 2012-04-05 | Release date: | 2013-10-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1971 Å) | Cite: | First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling. Biochemistry, 52, 2013
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