1F4F
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![BU of 1f4f by Molmil](/molmil-images/mine/1f4f) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 | Descriptor: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4C
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![BU of 1f4c by Molmil](/molmil-images/mine/1f4c) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1JG0
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![BU of 1jg0 by Molmil](/molmil-images/mine/1jg0) | Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N,O-DIDANSYL-L-TYROSINE, thymidylate synthase | Authors: | Fritz, T.A, Tondi, D, Finer-Moore, J.S, Costi, M.P, Stroud, R.M. | Deposit date: | 2001-06-22 | Release date: | 2002-02-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase. Chem.Biol., 8, 2001
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1KCE
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![BU of 1kce by Molmil](/molmil-images/mine/1kce) | E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Sage, C.R, Rutenber, E.E, Stout, T.J, Stroud, R.M. | Deposit date: | 1996-10-22 | Release date: | 1997-04-21 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An essential role for water in an enzyme reaction mechanism: the crystal structure of the thymidylate synthase mutant E58Q. Biochemistry, 35, 1996
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1SYN
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![BU of 1syn by Molmil](/molmil-images/mine/1syn) | E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH BW1843U89 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID, THYMIDYLATE SYNTHASE | Authors: | Stout, T.J, Stroud, R.M. | Deposit date: | 1995-09-19 | Release date: | 1996-01-29 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The complex of the anti-cancer therapeutic, BW1843U89, with thymidylate synthase at 2.0 A resolution: implications for a new mode of inhibition. Structure, 4, 1996
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2FTO
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![BU of 2fto by Molmil](/molmil-images/mine/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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1AOB
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![BU of 1aob by Molmil](/molmil-images/mine/1aob) | E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD | Descriptor: | 2'-5'DIDEOXYURIDINE, FORMIC ACID, PHOSPHATE ION, ... | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | Deposit date: | 1997-06-30 | Release date: | 1998-07-01 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The additivity of substrate fragments in enzyme-ligand binding. Structure, 6, 1998
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1BDU
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![BU of 1bdu by Molmil](/molmil-images/mine/1bdu) | |
1DDU
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![BU of 1ddu by Molmil](/molmil-images/mine/1ddu) | E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2',5'-DIDEOXYURIDINE (DDURD) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-5'DIDEOXYURIDINE, PHOSPHATE ION, ... | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | Deposit date: | 1997-06-26 | Release date: | 1998-07-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The additivity of substrate fragments in enzyme-ligand binding. Structure, 6, 1998
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3TMS
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1TLC
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![BU of 1tlc by Molmil](/molmil-images/mine/1tlc) | THYMIDYLATE SYNTHASE COMPLEXED WITH DGMP AND FOLATE ANALOG 1843U89 | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID, THYMIDYLATE SYNTHASE | Authors: | Weichsel, A, Montfort, W.R, Ciesla, J, Maley, F. | Deposit date: | 1995-03-07 | Release date: | 1995-06-03 | Last modified: | 2018-04-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Promotion of purine nucleotide binding to thymidylate synthase by a potent folate analogue inhibitor, 1843U89. Proc.Natl.Acad.Sci.USA, 92, 1995
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1TDU
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![BU of 1tdu by Molmil](/molmil-images/mine/1tdu) | E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE (DURD) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE, PHOSPHATE ION, ... | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | Deposit date: | 1997-06-25 | Release date: | 1998-07-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The additivity of substrate fragments in enzyme-ligand binding. Structure, 6, 1998
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1F4D
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![BU of 1f4d by Molmil](/molmil-images/mine/1f4d) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE C146S, L143C COVALENTLY MODIFIED AT C143 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1TSN
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![BU of 1tsn by Molmil](/molmil-images/mine/1tsn) | THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH FDUMP AND METHYLENETETRAHYDROFOLATE | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, PHOSPHATE ION, ... | Authors: | Hyatt, D.C, Maley, F, Montfort, W.R. | Deposit date: | 1996-12-02 | Release date: | 1997-07-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of strain in a stereospecific catalytic mechanism: crystal structures of Escherichia coli thymidylate synthase bound to FdUMP and methylenetetrahydrofolate. Biochemistry, 36, 1997
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1AIQ
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![BU of 1aiq by Molmil](/molmil-images/mine/1aiq) | CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Strop, P, Montfort, W.R. | Deposit date: | 1997-04-23 | Release date: | 1997-11-12 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of a marginally active thymidylate synthase mutant, Arg 126-->Glu. Protein Sci., 6, 1997
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2VET
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![BU of 2vet by Molmil](/molmil-images/mine/2vet) | CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE K48Q COMPLEXED WITH DUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Sotelo-Mundo, R.R, Arreola, R, Maley, F, Montfort, W.R. | Deposit date: | 2007-10-26 | Release date: | 2007-12-04 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 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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1FWM
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![BU of 1fwm by Molmil](/molmil-images/mine/1fwm) | Crystal structure of the thymidylate synthase R166Q mutant | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Sotelo-Mundo, R.R, Changchien, L, Maley, F, Montfort, W.R. | Deposit date: | 2000-09-23 | Release date: | 2003-11-11 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of thymidylate synthase mutant R166Q: Structural basis for the nearly complete loss of catalytic activity. J.Biochem.Mol.Toxicol., 20, 2006
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3BFI
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1JTU
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![BU of 1jtu by Molmil](/molmil-images/mine/1jtu) | E. coli Thymidylate Synthase in a Complex with dUMP and LY338913, A Polyglutamylated Pyrrolo(2,3-d)pyrimidine-based Antifolate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMIN O)-4-CARBOXY-BUTYRYLAMINO}-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: | 2001-08-22 | Release date: | 2001-09-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 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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1BQ2
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![BU of 1bq2 by Molmil](/molmil-images/mine/1bq2) | E. COLI THYMIDYLATE SYNTHASE MUTANT N177A | Descriptor: | PHOSPHATE ION, THYMIDYLATE SYNTHASE | Authors: | Reyes, C.L, Sage, C.R, Rutenber, E.E, Finer-Moore, J.S, Stroud, R.M. | Deposit date: | 1998-08-20 | Release date: | 1999-04-27 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inactivity of N229A thymidylate synthase due to water-mediated effects: isolating a late stage in methyl transfer. J.Mol.Biol., 284, 1998
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2KCE
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![BU of 2kce by Molmil](/molmil-images/mine/2kce) | |
1BID
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1DNA
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![BU of 1dna by Molmil](/molmil-images/mine/1dna) | D221(169)N MUTANT DOES NOT PROMOTE OPENING OF THE COFACTOR IMIDAZOLIDINE RING | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Sage, C.R, Michelitsch, M.D, Finer-Moore, J, Stroud, R.M. | Deposit date: | 1998-06-25 | Release date: | 1998-11-04 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D221 in thymidylate synthase controls conformation change, and thereby opening of the imidazolidine. Biochemistry, 37, 1998
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1TJS
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![BU of 1tjs by Molmil](/molmil-images/mine/1tjs) | E. COLI THYMIDYLATE SYNTHASE | Descriptor: | PHOSPHATE ION, THYMIDYLATE SYNTHASE | Authors: | Stout, T.J, Sage, C.R, Stroud, R.M. | Deposit date: | 1997-06-27 | Release date: | 1998-07-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The additivity of substrate fragments in enzyme-ligand binding. Structure, 6, 1998
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1BJG
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![BU of 1bjg by Molmil](/molmil-images/mine/1bjg) | D221(169)N MUTANT DOES NOT PROMOTE OPENING OF THE COFACTOR IMIDAZOLIDINE RING | Descriptor: | 5,10-METHYLENE-6-HYDROFOLIC ACID, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, THYMIDYLATE SYNTHASE | Authors: | Sage, C.R, Michelitsch, M.D, Finer-Moore, J, Stroud, R.M. | Deposit date: | 1998-06-25 | Release date: | 1998-11-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D221 in thymidylate synthase controls conformation change, and thereby opening of the imidazolidine. Biochemistry, 37, 1998
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