1JTQ
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![BU of 1jtq by Molmil](/molmil-images/mine/1jtq) | E. coli TS Complex with dUMP and the Pyrrolo(2,3-d)pyrimidine-based Antifolate LY341770 | 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}-4-(2H-TETRAZOL-5-YL)-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: | 2001-08-21 | Release date: | 2001-09-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 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
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![BU of 1jut by Molmil](/molmil-images/mine/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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1JMF
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1JUJ
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![BU of 1juj by Molmil](/molmil-images/mine/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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1JMH
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1JMI
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![BU of 1jmi by Molmil](/molmil-images/mine/1jmi) | |
6QXH
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![BU of 6qxh by Molmil](/molmil-images/mine/6qxh) | |
6QXG
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6QXS
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![BU of 6qxs by Molmil](/molmil-images/mine/6qxs) | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with FdUMP | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | Authors: | Pozzi, C, Mangani, M. | Deposit date: | 2019-03-07 | Release date: | 2019-04-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules, 24, 2019
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6QYQ
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![BU of 6qyq by Molmil](/molmil-images/mine/6qyq) | Crystal structure of human thymidylate synthase (hTS) variant R175C | Descriptor: | CHLORIDE ION, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | Authors: | Pozzi, C, Mangani, M. | Deposit date: | 2019-03-09 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural and Functional Characterization of the Human Thymidylate Synthase (hTS) Interface Variant R175C, New Perspectives for the Development of hTS Inhibitors. Molecules, 24, 2019
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3OB7
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![BU of 3ob7 by Molmil](/molmil-images/mine/3ob7) | Human Thymidylate Synthase R163K with Cys 195 covalently modified by Glutathione | Descriptor: | GLUTATHIONE, PHOSPHATE ION, Thymidylate synthase | Authors: | Gibson, L.M, Celeste, L.R, Lovelace, L.L, Lebioda, L. | Deposit date: | 2010-08-06 | Release date: | 2010-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structures of human thymidylate synthase R163K with dUMP, FdUMP and glutathione show asymmetric ligand binding. Acta Crystallogr.,Sect.D, 67, 2011
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3TMS
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6QYA
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3QJ7
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![BU of 3qj7 by Molmil](/molmil-images/mine/3qj7) | Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, SPERMINE, Thymidylate synthase | Authors: | Reddy, M.C.M, Bruning, J.B, Harshbarger, W, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2011-01-28 | Release date: | 2011-06-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition To be Published
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3N5G
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![BU of 3n5g by Molmil](/molmil-images/mine/3n5g) | Crystal Structure of histidine-tagged human thymidylate synthase | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2010-05-25 | Release date: | 2011-06-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase. Proc.Natl.Acad.Sci.USA, 108, 2011
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6R2E
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![BU of 6r2e by Molmil](/molmil-images/mine/6r2e) | Crystal structure of the human thymidylate synthase (hTS) interface variant Q62R | Descriptor: | CHLORIDE ION, GLYCEROL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ... | Authors: | Pozzi, C, Mangani, M. | Deposit date: | 2019-03-16 | Release date: | 2019-04-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Evidence of Destabilization of the Human Thymidylate Synthase (hTS) Dimeric Structure Induced by the Interface Mutation Q62R. Biomolecules, 9, 2019
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3UWL
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![BU of 3uwl by Molmil](/molmil-images/mine/3uwl) | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | Descriptor: | 1,2-ETHANEDIOL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | Authors: | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | Deposit date: | 2011-12-02 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism. Acta Crystallogr.,Sect.D, 68, 2012
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3V8H
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3N5E
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![BU of 3n5e by Molmil](/molmil-images/mine/3n5e) | Crystal Structure of human thymidylate synthase bound to a peptide inhibitor | Descriptor: | SULFATE ION, Synthetic peptide LR, Thymidylate synthase | Authors: | Pozzi, C, Cardinale, D, Guaitoli, G, Tondi, D, Luciani, R, Myllykallio, H, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2010-05-25 | Release date: | 2011-06-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase. Proc.Natl.Acad.Sci.USA, 108, 2011
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6PF6
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![BU of 6pf6 by Molmil](/molmil-images/mine/6pf6) | 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 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 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, Thymidylate synthase,Thymidylate synthase | Authors: | Czyzyk, D.L, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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6PF5
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![BU of 6pf5 by Molmil](/molmil-images/mine/6pf5) | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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4IQB
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![BU of 4iqb by Molmil](/molmil-images/mine/4iqb) | High Resolution Crystal Structure of C.elegans Thymidylate Synthase | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. | Deposit date: | 2013-01-11 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS. J. Mol. Graph. Model., 77, 2017
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4IRR
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![BU of 4irr by Molmil](/molmil-images/mine/4irr) | Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Thymidylate synthase | Authors: | Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. | Deposit date: | 2013-01-15 | Release date: | 2014-01-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP To be Published
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4ISK
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![BU of 4isk by Molmil](/molmil-images/mine/4isk) | Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2'-deoxy-5'-uridylic acid, MAGNESIUM ION, ... | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2013-01-16 | Release date: | 2013-12-25 | Last modified: | 2014-02-12 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid (BGC 945), a Novel Thymidylate Synthase Inhibitor That Targets Tumor Cells. J.Med.Chem., 56, 2013
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4ISW
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![BU of 4isw by Molmil](/molmil-images/mine/4isw) | Crystal Structure of Phosphorylated C.elegans Thymidylate Synthase in Complex with dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. | Deposit date: | 2013-01-17 | Release date: | 2013-12-11 | Last modified: | 2014-01-15 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Crystal structure of phosphoramide-phosphorylated thymidylate synthase reveals pSer127, reflecting probably pHis to pSer phosphotransfer. Bioorg.Chem., 52C, 2013
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