4LRR
 
 | | Ternary complex between E. coli thymidylate synthase, dUMP, and F9 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate, SULFATE ION, ... | | Authors: | Mangani, S, Pozzi, C, Ferrari, S, Costi, M.P. | | Deposit date: | 2013-07-20 | | Release date: | 2013-11-06 | | Last modified: | 2013-12-11 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | 2'-Deoxyuridine 5'-Monophosphate Substrate Displacement in Thymidylate Synthase through 6-Hydroxy-2H-naphtho[1,8-bc]furan-2-one Derivatives.
J.Med.Chem., 56, 2013
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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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1NJE
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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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1NJB
 | | THYMIDYLATE SYNTHASE | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | | Authors: | Finer-Moore, J, Stroud, R.M. | | Deposit date: | 1996-01-23 | | Release date: | 1996-10-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase.
Biochemistry, 35, 1996
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1NJD
 | | THYMIDYLATE SYNTHASE, MUTATION, N229D WITH 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | | Authors: | Finer-Moore, J, Stroud, R.M. | | Deposit date: | 1996-01-23 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase.
Biochemistry, 35, 1996
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1NJA
 | | THYMIDYLATE SYNTHASE, MUTATION, N229C WITH 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (DCMP) | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | | Authors: | Finer-Moore, J, Stroud, R.M. | | Deposit date: | 1996-01-23 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase.
Biochemistry, 35, 1996
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1NJC
 | | THYMIDYLATE SYNTHASE, MUTATION, N229D WITH 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (DCMP) | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | | Authors: | Finer-Moore, J, Stroud, R.M. | | Deposit date: | 1996-01-23 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Partitioning roles of side chains in affinity, orientation, and catalysis with structures for mutant complexes: asparagine-229 in thymidylate synthase.
Biochemistry, 35, 1996
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1QQQ
 | | CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE | | Descriptor: | SULFATE ION, THYMIDYLATE SYNTHASE | | Authors: | Fantz, C, Shaw, D, Jennings, W, Forsthoefel, A, Kitchens, M, Phan, J, Minor, W, Lebioda, L, Berger, F.G, Spencer, H.T. | | Deposit date: | 1999-06-07 | | Release date: | 1999-06-14 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Drug-resistant variants of Escherichia coli thymidylate synthase: effects of substitutions at Pro-254.
Mol.Pharmacol., 57, 2000
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6L18
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4DQ1
 | | Thymidylate synthase from Staphylococcus aureus. | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Osipiuk, J, Holowicki, J, Jedrzejczak, R, Rubin, E, Guinn, K, Ioerger, T, Baker, D, Sacchettini, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2012-02-14 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Thymidylate synthase from Staphylococcus aureus.
To be Published
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4E28
 | | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | | Descriptor: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | | Deposit date: | 2012-03-07 | | Release date: | 2012-11-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase.
J.Med.Chem., 55, 2012
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4EB4
 | | Crystal structure of mouse thymidylate synthase in ternary complex with dUMP and Tomudex | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W.R, Wilk, P, Rode, W. | | Deposit date: | 2012-03-23 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of mouse thymidylate synthase in tertiary complex with dUMP and raltitrexed reveals N-terminus architecture and two different active site conformations.
Biomed Res Int, 2014, 2014
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3B9H
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4EIN
 | | Crystal structure of mouse thymidylate synthase in binary complex with a substrate analogue and strong inhibitor, N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate | | Descriptor: | 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate), GLYCEROL, Thymidylate synthase | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W.R, Wilk, P, Kierdaszuk, B, Rode, W. | | Deposit date: | 2012-04-05 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of complexes of mouse thymidylate synthase
crystallized with N4-OH-dCMP alone or in the presence of
N5,10-methylenetetrahydrofolate
PTERIDINES, 2013
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4E5O
 | | Crystal structure of mouse thymidylate synthase in complex with dUMP | | Descriptor: | 1,4-BUTANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W, Sokolowska, M, Fraczyk, T, Ciesla, J, Rode, W. | | Deposit date: | 2012-03-14 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mouse thymidylate synthase does not show the inactive conformation, observed for the human enzyme
Struct Chem, 2016
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3BFI
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3BHR
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3BHL
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3B5B
 | | Crystal structure of the thymidylate synthase k48q | | Descriptor: | 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE), 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE, FORMIC ACID, ... | | Authors: | Sotelo-Mundo, R.R, Arreola, R, Maley, F, Montfort, W.R. | | Deposit date: | 2007-10-25 | | Release date: | 2007-12-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Role of an invariant lysine residue in folate binding on Escherichia coli thymidylate synthase: Calorimetric and crystallographic analysis of the K48Q mutant.
Int.J.Biochem.Cell Biol., 40, 2008
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3BGX
 | | E. coli Thymidylate Synthase C146S mutant complexed with dTMP and MTF | | Descriptor: | N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid, SULFATE ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Roberts, S.A, Montfort, W.R. | | Deposit date: | 2007-11-27 | | Release date: | 2008-12-09 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural Studies of Early Events in Catalysis by Thymidylate Synthase
To be Published
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3C0A
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-19 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BNZ
 | | Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, PHOSPHATE ION, ... | | Authors: | Leone, R, Cancian, L, Luciani, R, Ferrari, S, Costi, M.P, Mangani, S. | | Deposit date: | 2007-12-15 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3BYX
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-16 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3C06
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-18 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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