1JU6
 
 | | Human Thymidylate Synthase Complex with dUMP and LY231514, A Pyrrolo(2,3-d)pyrimidine-based Antifolate | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, PHOSPHATE ION, ... | | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | | Deposit date: | 2001-08-23 | | Release date: | 2001-09-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
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1JUJ
 | | Human Thymidylate Synthase Bound to dUMP and LY231514, a Pyrrolo(2,3-d)pyrimidine-based Antifolate | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, THYMIDYLATE SYNTHASE | | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | | Deposit date: | 2001-08-24 | | Release date: | 2001-09-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
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1JUT
 | | E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID, THYMIDYLATE SYNTHASE | | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | | Deposit date: | 2001-08-27 | | Release date: | 2001-09-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
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1KZI
 | | Crystal Structure of EcTS/dUMP/THF Complex | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (6S)-5,6,7,8-TETRAHYDROFOLATE, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ... | | Authors: | Fritz, T.A, Liu, L, Finer-Moore, J.S, Stroud, R.M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Tryptophan 80 and leucine 143 are critical for the hydride transfer step of thymidylate synthase by controlling active site access.
Biochemistry, 41, 2002
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1KZJ
 | | Crystal Structure of EcTS W80G/dUMP/CB3717 Complex | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Fritz, T.A, Liu, L, Finer-Moore, J.S, Stroud, R.M. | | Deposit date: | 2002-02-06 | | Release date: | 2002-07-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Tryptophan 80 and leucine 143 are critical for the hydride transfer step of thymidylate synthase by controlling active site access.
Biochemistry, 41, 2002
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1NCE
 | | Crystal structure of a ternary complex of E. coli thymidylate synthase D169C with dUMP and the antifolate CB3717 | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Birdsall, D.L, Finer-Moore, J, Stroud, R.M. | | Deposit date: | 2002-12-05 | | Release date: | 2002-12-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The only active mutant of thymidylate synthase D169, a residue far from the
site of methyl transfer, demonstrates the exquisite nature of enzyme
specificity.
Protein Eng., 16, 2003
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1J3I
 | | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP | | Descriptor: | 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, ... | | Authors: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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1J3K
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP | | Descriptor: | 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, ... | | Authors: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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1J3J
 | | Double mutant (C59R+S108N) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) 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: | Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y. | | Deposit date: | 2003-02-03 | | Release date: | 2003-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
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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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1SEJ
 | | Crystal Structure of Dihydrofolate Reductase-Thymidylate Synthase from Cryptosporidium hominis Bound to 1843U89/NADPH/dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID, ... | | Authors: | Anderson, A.C. | | Deposit date: | 2004-02-17 | | Release date: | 2004-05-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Two crystal structures of dihydrofolate reductase-thymidylate synthase from Cryptosporidium hominis reveal protein-ligand interactions including a structural basis for observed antifolate resistance.
Acta Crystallogr.,Sect.F, 61, 2005
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1YPV
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2A9W
 | | E. coli TS complexed with dUMP and inhibitor GA9 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-BROMOPHENOL, 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE, ... | | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | Deposit date: | 2005-07-12 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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2AAZ
 | | Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M. | | Deposit date: | 2005-07-14 | | Release date: | 2005-12-06 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
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2FTO
 | | Y94F mutant of thymidylate synthase bound to thymidine-5'-phosphate and 10-propargyl-5,8-dideazafolid acid | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, PHOSPHATE ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Roberts, S.A, Montfort, W.R. | | Deposit date: | 2006-01-24 | | Release date: | 2006-05-02 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the Y94F mutant of Escherichia coli thymidylate synthase.
ACTA CRYSTALLOGR.,SECT.F, 62, 2006
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2FTN
 | | E. coli thymidylate synthase Y94F mutant | | Descriptor: | SULFATE ION, Thymidylate synthase | | Authors: | Montfort, W.R, Roberts, S.A. | | Deposit date: | 2006-01-24 | | Release date: | 2006-05-02 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the Y94F mutant of Escherichia coli thymidylate synthase.
ACTA CRYSTALLOGR.,SECT.F, 62, 2006
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2FTQ
 | | E. coli thymidylate synthase at 1.8 A resolution | | Descriptor: | PHOSPHATE ION, SULFATE ION, Thymidylate synthase | | Authors: | Montfort, W.R, Roberts, S.A. | | Deposit date: | 2006-01-24 | | Release date: | 2006-05-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Subtle Conformational Differences between Escherichia coli Thymidylate Synthase and Specific Mutants of this Enzyme
To be Published
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2G86
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2G8A
 | | Lactobacillus casei Y261M in complex with substrate, dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, thymidylate synthase | | Authors: | Finer-Moore, J.S, Stroud, R.M. | | Deposit date: | 2006-03-02 | | Release date: | 2006-03-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261
Biochemistry, 45, 2006
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2G8D
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2G89
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2G8X
 | | Escherichia coli Y209W apoprotein | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CARBONATE ION, PHOSPHATE ION, ... | | Authors: | Lee, T.T, Finer-Moore, J.S, Stroud, R.M. | | Deposit date: | 2006-03-03 | | Release date: | 2006-03-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The role of protein dynamics in thymidylate synthase catalysis: Variants of conserved dUMP-binding Tyr-261
TO BE PUBLISHED
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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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2ONB
 | | Human Thymidylate Synthase at low salt conditions with PDPA bound | | Descriptor: | 1,2-ETHANEDIOL, PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID), SULFATE ION, ... | | Authors: | Lovelace, L.L, Gibson, L.M, Lebioda, L. | | Deposit date: | 2007-01-23 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cooperative Inhibition of Human Thymidylate Synthase by Mixtures of Active Site Binding and Allosteric Inhibitors
Biochemistry, 46, 2007
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2RD8
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