8YQ8
| Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB8, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2024-03-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity. Rsc Med Chem, 15, 2024
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8YQ9
| Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB6, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2024-03-19 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity. Rsc Med Chem, 15, 2024
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8WGM
| Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP | Descriptor: | (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Arwon, U, Decharuangsilp, S, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2023-09-22 | Release date: | 2024-09-11 | Last modified: | 2024-09-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors. Bioorg.Chem., 153, 2024
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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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8DAE
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7XYK
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7XYJ
| Structure of WSSV thymidylate synthase in complex with dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PENTAETHYLENE GLYCOL, ... | Authors: | Ma, Q, Liu, C, Zang, K. | Deposit date: | 2022-06-01 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.275 Å) | Cite: | Structure of WSSV thymidylate synthase in complex with dUMP To Be Published
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7TA9
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7FGX
| Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 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 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7FGW
| Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7F3Y
| Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.252 Å) | Cite: | 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 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure, 30, 2022
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7DP4
| Crystal structure of wild type Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, METHOTREXATE, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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7DP5
| Crystal structure of mutant V45A Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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7DP6
| Crystal structure of mutant V45T Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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7JXF
| E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog | Descriptor: | (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name), 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE, N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid, ... | Authors: | Finer-Moore, J, Kholodar, S.A, Stroud, R.M, Kohen, A, Moliner, V, Swiderek, K. | Deposit date: | 2020-08-27 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog. Biochemistry, 60, 2021
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7JX1
| E. coli TSase complex with a bi-substrate reaction intermediate analog | Descriptor: | (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name), N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid, PHOSPHATE ION, ... | Authors: | Finer-Moore, J, Kholodar, S.A, Stroud, R.M, Kohen, A. | Deposit date: | 2020-08-26 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog. Biochemistry, 60, 2021
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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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6ZXO
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7CC8
| Crystal structure of White Spot Syndrome Virus Thymidylate Synthase - Apo form | Descriptor: | SULFATE ION, TRIETHYLENE GLYCOL, Thymidylate Synthase | Authors: | Kumar, S, Panchal, N.V, Shaikh, N, Vasudevan, D. | Deposit date: | 2020-06-16 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure analysis of thymidylate synthase from white spot syndrome virus reveals WSSV-specific structural elements. Int.J.Biol.Macromol., 167, 2021
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