1BP0
| THYMIDYLATE SYNTHASE R23I MUTANT | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, POTASSIUM ION, PROTEIN (THYMIDYLATE SYNTHASE) | Authors: | Morse, R, Finer-Moore, J, Stroud, R.M. | Deposit date: | 1998-08-11 | Release date: | 2000-01-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Energetic contributions of four arginines to phosphate-binding in thymidylate synthase are more than additive and depend on optimization of "effective charge balance". Biochemistry, 39, 2000
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1BP6
| THYMIDYLATE SYNTHASE R23I, R179T DOUBLE MUTANT | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, POTASSIUM ION, PROTEIN (THYMIDYLATE SYNTHASE) | Authors: | Morse, R.J, Finer-Moore, J.S, Stroud, R.M. | Deposit date: | 1998-08-13 | Release date: | 1998-08-19 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Energetic contributions of four arginines to phosphate-binding in thymidylate synthase are more than additive and depend on optimization of "effective charge balance". Biochemistry, 39, 2000
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1BSF
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1BKP
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1BO8
| THYMIDYLATE SYNTHASE R178T MUTANT | Descriptor: | POTASSIUM ION, PROTEIN (THYMIDYLATE SYNTHASE), URIDINE-5'-MONOPHOSPHATE | Authors: | Morse, R, Finer-Moore, J, Stroud, R.M. | Deposit date: | 1998-08-10 | Release date: | 1998-08-19 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Energetic contributions of four arginines to phosphate-binding in thymidylate synthase are more than additive and depend on optimization of "effective charge balance". Biochemistry, 39, 2000
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1BSP
| THERMOSTABLE THYMIDYLATE SYNTHASE A FROM BACILLUS SUBTILIS | Descriptor: | PHOSPHATE ION, THYMIDYLATE SYNTHASE A | Authors: | Stout, T.J, Schellenberger, U, Santi, D.V, Stroud, R.M. | Deposit date: | 1998-07-09 | Release date: | 1999-02-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of a unique thermal-stable thymidylate synthase from Bacillus subtilis. Biochemistry, 37, 1998
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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: | 2023-08-09 | 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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1BQ1
| E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 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: | 1999-05-18 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.5 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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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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1JMI
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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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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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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
| 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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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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1JMF
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1JMH
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1JMG
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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: | 2011-07-13 | 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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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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1LCB
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1LCE
| LACTOBACILLUS CASEI THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH DUMP AND CH2THF | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,10-METHYLENE-6-HYDROFOLIC ACID, THYMIDYLATE SYNTHASE | Authors: | Birdsall, D.L, Finer-Moore, J, Stroud, R.M. | Deposit date: | 1995-06-22 | Release date: | 1995-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Refined structures of substrate-bound and phosphate-bound thymidylate synthase from Lactobacillus casei. J.Mol.Biol., 232, 1993
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1LCA
| LACTOBACILLUS CASEI THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH DUMP AND 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: | 1995-06-22 | Release date: | 1995-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Refined structures of substrate-bound and phosphate-bound thymidylate synthase from Lactobacillus casei. J.Mol.Biol., 232, 1993
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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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