Current Protein Identity：P0A884
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1AIQ CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT Deposited 1997-04-23 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Chain B
2–264（263 aa）
|
Mutation：R126E Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：R126E Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；2.4M AMMONIUM SULFATE, 20MM, pH 8.0
|
Resolution 2.20 Å |
| 1AJM CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT Deposited 1997-05-06 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
|
Mutation：R126E Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；pH 7.5
|
Resolution 2.40 Å |
| 1AN5 E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 Deposited 1997-06-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALLIZATION WAS CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 3.8 MM DTT, 1.0 MM CB3717 AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop
|
Resolution 2.60 Å R-free 0.266 |
| 1AOB E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD Deposited 1997-06-30 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Not recorded | PO4 PHOSPHATE ION × 2 DDU 2'-5'DIDEOXYURIDINE × 2 FMT FORMIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALLIZATION EXPERIMENTS WERE CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DDURD, 3.8 MM DTT, AND 1.2 M (NH4)2SO4, AT PH 7.8 (20 MM KPO4) SUSPENDED OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop
|
Resolution 2.10 Å R-free 0.243 |
| 1AXW E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1997-10-23 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 MTX METHOTREXATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.8；4.2 MG/ML E.COLI TS, 0.38 MM DUMP, 3.8 MM DTT, 1.0 MM MTX AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER 2.4 M (NH4)2SO4 AND 1.0 MM DTT
|
Resolution 1.70 Å R-free 0.265 |
| 1BID E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DUMP Deposited 1997-06-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALLIZATION EXPERIMENTS WERE CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DUMP, 3.8 MM DTT, AND 1.2 M (NH4)2SO4, AT PH 7.8 (20 MM KPO4) SUSPENDED OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop
|
Resolution 2.20 Å R-free 0.217 |
| 1BJG D221(169)N MUTANT DOES NOT PROMOTE OPENING OF THE COFACTOR IMIDAZOLIDINE RING Deposited 1998-06-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
|
Mutation：D169N Non-standard monomer：Yes (specific site not provided by mmCIF) | UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE × 2 TMF 5,10-METHYLENE-6-HYDROFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.7；pH 7.7
|
Resolution 2.30 Å R-free 0.234 |
| 1BQ1 E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1998-08-20 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Chain B
2–264（263 aa）
|
Mutation：N177A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：N177A Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.50 Å R-free 0.240 |
| 1BQ2 E. COLI THYMIDYLATE SYNTHASE MUTANT N177A Deposited 1998-08-20 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：N177A | PO4 PHOSPHATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.8；pH 7.8
|
Resolution 2.20 Å R-free 0.217 |
| 1DDU E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2',5'-DIDEOXYURIDINE (DDURD) Deposited 1997-06-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 2 DDU 2'-5'DIDEOXYURIDINE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALLIZATION WAS CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DURD, 3.8 MM DTT, 1.0 MM CB3717 AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop
|
Resolution 2.10 Å R-free 0.272 |
| 1DNA D221(169)N MUTANT DOES NOT PROMOTE OPENING OF THE COFACTOR IMIDAZOLIDINE RING Deposited 1998-06-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Chain B
2–264（263 aa）
|
Mutation：D169N Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D169N Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.7；pH 7.7
|
Resolution 2.20 Å R-free 0.226 |
| 1EV5 CRYSTAL STRUCTURE ANALYSIS OF ALA167 MUTANT OF ESCHERICHIA COLI Deposited 2000-04-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：S167A Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；291 K；38% saturated ammonium sulfate, 100 mM Tris HCl, 40 mM sodium phosphate, 20 mM 2-mercaptoethanol, pH 7.8, VAPOR
DIFFUSION, HANGING DROP, temperature 18K
|
Resolution 1.70 Å R-free 0.219 |
| 1EV8 CRYSTAL STRUCTURE ANALYSIS OF CYS167 MUTANT OF ESCHERICHIA COLI Deposited 2000-04-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：S167C Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；68% saturated ammonium sulfate, 100 mM sodium phosphate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 18K
|
Resolution 2.60 Å R-free 0.264 |
| 1EVF CRYSTAL STRUCTURE ANALYSIS OF CYS167 MUTANT OF ESCHERICHIA COLI Deposited 2000-04-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：S167T Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；291 K；48% saturated ammonium sulfate, 100 mM Tris HCl, 20 mM 2-mercaptoethanol, pH 7.8, VAPOR DIFFUSION, HANGING DROP,
temperature 18K
|
Resolution 1.70 Å R-free 0.212 |
| 1EVG CRYSTAL STRUCTURE ANALYSIS OF CYS167 MUTANT OF ESCHERICHIA COLI WITH UNMODIFIED CATALYTIC CYSTEINE Deposited 2000-04-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：S167T Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；291 K；48% saturated ammonium sulfate, 100 mM Tris HCl, 20 mM 2-mercaptoethanol , pH 7.8, VAPOR DIFFUSION, HANGING DROP,
temperature 18K
|
Resolution 2.00 Å R-free 0.225 |
| 1F4B CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 6 GOL GLYCEROL × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.75 Å R-free 0.244 |
| 1F4C CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 5 TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL × 2 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature
20.0K
|
Resolution 2.00 Å R-free 0.268 |
| 1F4D CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE C146S, L143C COVALENTLY MODIFIED AT C143 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：L143C,C146S Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：L143C,C146S Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 4 TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL × 2 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature
20.0K
|
Resolution 2.15 Å R-free 0.267 |
| 1F4E CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH TOSYL-D-PROLINE Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 8 TPR TOSYL-D-PROLINE × 4 GOL GLYCEROL × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature
20.0K
|
Resolution 1.90 Å R-free 0.238 |
| 1F4F CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 5 TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature
20.0K
|
Resolution 2.00 Å R-free 0.251 |
| 1F4G CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-876 Deposited 2000-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 4 TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID × 2 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature
20.0K
|
Resolution 1.75 Å R-free 0.214 |
| 1FFL CRYSTAL STRUCTURE OF THE APO-THYMIDYLATE SYNTHASE R166Q MUTANT Deposited 2000-07-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：R166Q Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.1；298 K；Ammonium sulfate, potassium phosphate, EDTA, DTT, pH 8.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.94 Å R-free 0.220 |
| 1FWM Crystal structure of the thymidylate synthase R166Q mutant Deposited 2000-09-23 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：R166Q Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：R166Q Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；Ammonium sulfate, potassium sulfate, EDTA, DTT, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.20 Å R-free 0.225 |
| 1JG0 Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine Deposited 2001-06-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 DDT N,O-DIDANSYL-L-TYROSINE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；18-20% PEG 4000, 0.2 M sodium acetate, 0.1 M Tris, 5 mM dithiothreitol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.250 |
| 1JTQ E. coli TS Complex with dUMP and the Pyrrolo(2,3-d)pyrimidine-based Antifolate LY341770 Deposited 2001-08-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 LY3 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 × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；296.16 K；potassium phosphate, MgCl2, DTT, EDTA, ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 296.16K
|
Resolution 2.50 Å R-free 0.219 |
| 1JTU E. coli Thymidylate Synthase in a Complex with dUMP and LY338913, A Polyglutamylated Pyrrolo(2,3-d)pyrimidine-based Antifolate Deposited 2001-08-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 LYB 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 × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；296 K；potassium phosphate, MgCl2, ammonium sulfate, DTT, EDTA, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.20 Å R-free 0.241 |
| 1JUT E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate Deposited 2001-08-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；296 K；KPO4, MgCl2, DTT, EDTA, ammonium sulphate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.70 Å R-free 0.250 |
| 1KCE E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1996-10-22 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Chain B
2–264（263 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.222 |
| 1KZI Crystal Structure of EcTS/dUMP/THF Complex Deposited 2002-02-06 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CO3 CARBONATE ION × 3 UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 THG (6S)-5,6,7,8-TETRAHYDROFOLATE × 2 DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL × 1 GOL GLYCEROL × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.6；298 K；100 mM TAPS, 2.6 M ammonium sulfate, 10 mM DTT, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.75 Å R-free 0.221 |
| 1KZJ Crystal Structure of EcTS W80G/dUMP/CB3717 Complex Deposited 2002-02-06 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.1 M Tris, 22-26% PEG 4000, 0.2 M sodium acetate, 10 mM DTT, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.258 |
| 1KZJ Crystal Structure of EcTS W80G/dUMP/CB3717 Complex Deposited 2002-02-06 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
1–264（264 aa）
Chain D
1–264（264 aa）
|
Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.1 M Tris, 22-26% PEG 4000, 0.2 M sodium acetate, 10 mM DTT, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.258 |
| 1KZJ Crystal Structure of EcTS W80G/dUMP/CB3717 Complex Deposited 2002-02-06 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain E
1–264（264 aa）
Chain F
1–264（264 aa）
|
Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：W80G Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.1 M Tris, 22-26% PEG 4000, 0.2 M sodium acetate, 10 mM DTT, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.258 |
| 1NCE Crystal structure of a ternary complex of E. coli thymidylate synthase D169C with dUMP and the antifolate CB3717 Deposited 2002-12-05 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：D169C Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：D169C Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.1；298 K；potassium phosphate, EDTA, ammonium sulfate, DTT, pH 9.1, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 2.40 Å R-free 0.246 |
| 1QQQ CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE Deposited 1999-06-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：P254S Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；298 K；58% SATURATED AMMONIUM SULFATE, 20 MM 2-MERCAPTOETHANOL, 100 MM TRIS HCL, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 1.50 Å R-free 0.238 |
| 1QQQ CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE Deposited 1999-06-07 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：P254S Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.8；298 K；58% SATURATED AMMONIUM SULFATE, 20 MM 2-MERCAPTOETHANOL, 100 MM TRIS HCL, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 1.50 Å R-free 0.238 |
| 1SYN E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH BW1843U89 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1995-09-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.258 |
| 1TDU E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE (DURD) Deposited 1997-06-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 2 DUR 2'-DEOXYURIDINE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALLIZATION WAS CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DURD, 3.8 MM DTT, 1.0 MM CB3717 AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop
|
Resolution 2.10 Å R-free 0.246 |
| 1TRG E. COLI THYMIDYLATE SYNTHASE IN SYMMETRIC COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1998-05-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；pH 8.0
|
Resolution 1.90 Å R-free 0.230 |
| 1ZPR E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1996-10-15 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Chain B
2–264（263 aa）
|
Mutation：E58Q Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：E58Q Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.240 |
| 2A9W E. coli TS complexed with dUMP and inhibitor GA9 Deposited 2005-07-12 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 6 UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE × 2 BME BETA-MERCAPTOETHANOL × 2 GOL GLYCEROL × 6 2BR 2-BROMOPHENOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；potassium phosphate, DTT, EDTA, ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293 K
|
Resolution 1.65 Å R-free 0.226 |
| 2A9W E. coli TS complexed with dUMP and inhibitor GA9 Deposited 2005-07-12 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
1–264（264 aa）
Chain D
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 6 UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE × 2 BME BETA-MERCAPTOETHANOL × 2 GOL GLYCEROL × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；potassium phosphate, DTT, EDTA, ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293 K
|
Resolution 1.65 Å R-free 0.226 |
| 2BBQ STRUCTURAL BASIS FOR RECOGNITION OF POLYGLUTAMYL FOLATES BY THYMIDYLATE SYNTHASE Deposited 1992-09-16 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Not recorded | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.30 Å |
| 2FTN E. coli thymidylate synthase Y94F mutant Deposited 2006-01-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：Y94F Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 16 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.60 Å R-free 0.204 |
| 2FTO Y94F mutant of thymidylate synthase bound to thymidine-5'-phosphate and 10-propargyl-5,8-dideazafolid acid Deposited 2006-01-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain X
1–264（264 aa）
|
Mutation：Y94F Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 4 TMP THYMIDINE-5'-PHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.179 |
| 2FTQ E. coli thymidylate synthase at 1.8 A resolution Deposited 2006-01-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 2 SO4 SULFATE ION × 12 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.81 Å R-free 0.226 |
| 2G8X Escherichia coli Y209W apoprotein Deposited 2006-03-03 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：Y209W, N-terminus is carbamylated Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y209W, N-terminus is carbamylated Non-standard monomer：Yes (specific site not provided by mmCIF) | CO3 CARBONATE ION × 3 PO4 PHOSPHATE ION × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；7.8mg/ml protein, 25mM KPO4, pH 7.5, and 5mM DTT equilibrated against a well buffer containing 28% PEG 4K, 100 mM Tris-Cl, pH 8.9, 200mM sodium acetate and 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.83 Å R-free 0.202 |
| 2KCE BINDING OF THE ANTICANCER DRUG ZD1694 TO E. COLI THYMIDYLATE SYNTHASE: ASSESSING SPECIFICITY AND AFFINITY Deposited 1997-06-09 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Not recorded | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 D16 TOMUDEX × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；pH 8.0
|
Resolution 2.20 Å |
| 2TSC STRUCTURE, MULTIPLE SITE BINDING, AND SEGMENTAL ACCOMODATION IN THYMIDYLATE SYNTHASE ON BINDING D/UMP AND AN ANTI-FOLATE Deposited 1991-07-03 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Not recorded | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.97 Å |
| 2VET CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE K48Q COMPLEXED WITH DUMP Deposited 2007-10-26 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；20 MM POTASSIUM PHOSPHATE BUFFER, 4 MM DTT AND INCREMENTS IN AMMONIUM SULFATE FROM 2.05 TO 2.6 M, PH 7.5 TO 8
|
Resolution 2.20 Å R-free 0.205 |
| 2VF0 CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE K48Q COMPLEXED WITH 5NO2DUMP AND BW1843U89 Deposited 2007-10-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 2 F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID × 2 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；20 MM POTASSIUM PHOSPHATE BUFFER, 4 MM DTT AND INCREMENTS IN AMMONIUM SULFATE FROM 2.05 TO 2.6 M, PH 7.5 TO 8
|
Resolution 3.00 Å R-free 0.239 |
| 3B5B Crystal structure of the thymidylate synthase k48q Deposited 2007-10-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：Q48K Mutation：Q48K | NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 1 FMT FORMIC ACID × 2 NDN 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE) × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；20 mM potassium phosphate buffer, 4 mM DTT and increments in ammonium sulfate from 2.05 to 2.6 M, pH 7.5 to 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.70 Å R-free 0.234 |
| 3B9H E. coli thymidylate synthase complexed with 5-NITRO-2'-DEOXY URIDINE Deposited 2007-11-05 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 4 NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.1 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, 4 mM 5-nitro-dump, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.49 Å R-free 0.233 |
| 3BFI E. Coli Thymidylate Synthase Y209M mutant complexed with 5-nitro-dUMP Deposited 2007-11-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：Y209M Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 2 NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.5 M AMMONIUM SULFATE, 20 MM
REMARK 280 KH2PO4, 4 MM DTT, 4 MM
5-NO2-dUMP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.218 |
| 3BGX E. coli Thymidylate Synthase C146S mutant complexed with dTMP and MTF Deposited 2007-11-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Mutation：C146S Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 4 TMP THYMIDINE-5'-PHOSPHATE × 2 MEF 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 × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.5 M ammonium sulfate, 20 mM KH2PO4, 4MM DTT, 4MM dTMP, 4MM methylene tetrahydrofolate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.93 Å R-free 0.230 |
| 3BHL E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution Deposited 2007-11-28 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 2 THG (6S)-5,6,7,8-TETRAHYDROFOLATE × 2 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.5 M ammonium sulfate, 20 mm KH2PO4, 4mm DTT, 4 mM 5-NO2dump, 4MM methylenetetrahydrofolate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.40 Å R-free 0.203 |
| 3BHR E. coli TS complexed with 5-NO2dUMP and tetrahydrofolate at 1.9 A resolution (space group 152) Deposited 2007-11-28 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PO4 PHOSPHATE ION × 4 THG (6S)-5,6,7,8-TETRAHYDROFOLATE × 2 NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；2.5 M ammonium sulfate, 20 mM KH2PO4, 4MM DTT, 4MM 5-NO2dUMP, 4MM MTF, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.201 |
| 3TMS PLASTIC ADAPTATION TOWARD MUTATIONS IN PROTEINS: STRUCTURAL COMPARISON OF THYMIDYLATE SYNTHASES Deposited 1991-09-19 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
|
Not recorded | PO4 PHOSPHATE ION × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.10 Å |
| 4GEV E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog Deposited 2012-08-02 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Mutation：Y209W Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Y209W Non-standard monomer：Yes (specific site not provided by mmCIF) | UMC 2'-deoxy-5'-uridylic acid × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；295 K；vapor diffusion against 1.44 M Sodium citrate, HEPES from 5.2 mg/ml protein solution containing 17mM kPO4, DTT, 3.3 mM dUMP, 3.3 mM CB3717 and either 0.5% ethylacetate or 4% N-propanol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 1.30 Å R-free 0.151 |
| 4ISK Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor Deposited 2013-01-16 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–264（263 aa）
Fragment：Transferase
Chain E
2–264（263 aa）
Fragment：Transferase
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 1 MG MAGNESIUM ION × 2 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid × 2 UMC 2'-deoxy-5'-uridylic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.9；298 K；20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K
|
Resolution 1.75 Å R-free 0.233 |
| 4ISK Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor Deposited 2013-01-16 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
2–264（263 aa）
Fragment：Transferase
Chain D
2–264（263 aa）
Fragment：Transferase
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 2 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid × 2 UMC 2'-deoxy-5'-uridylic acid × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.9；298 K；20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K
|
Resolution 1.75 Å R-free 0.233 |
| 4ISK Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor Deposited 2013-01-16 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
2–264（263 aa）
Fragment：Transferase
Chain F
2–264（263 aa）
Fragment：Transferase
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 1 MG MAGNESIUM ION × 1 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid × 2 UMC 2'-deoxy-5'-uridylic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.9；298 K；20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K
|
Resolution 1.75 Å R-free 0.233 |
| 4ISK Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor Deposited 2013-01-16 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain G
2–264（263 aa）
Fragment：Transferase
Chain H
2–264（263 aa）
Fragment：Transferase
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 1 MG MAGNESIUM ION × 2 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid × 2 UMC 2'-deoxy-5'-uridylic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.9；298 K；20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K
|
Resolution 1.75 Å R-free 0.233 |
| 6CDZ E. coli thymidylate synthase mutant I264Am Deposited 2018-02-09 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–263（263 aa）
Fragment：residues 1-263
Chain B
1–263（263 aa）
Fragment：residues 1-263
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE × 1 UMC 2'-deoxy-5'-uridylic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；100 mM HEPES, 200 mM NH4Ac, 5mM DTT, 32% PEG 4000 (W/V)
|
Resolution 2.40 Å R-free 0.229 |
| 6NNR high-resolution structure of wild-type E. coli thymidylate synthase Deposited 2019-01-15 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–264（264 aa）
Chain B
1–264（264 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | UMC 2'-deoxy-5'-uridylic acid × 2 CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID × 2 NA SODIUM ION × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；295 K；5.2 mg/ml protein, 17 mM KPO4, 3.3 mM dUMP, 3.3 mM CB3717, 3.3 mM DTT, against 1.44 M Na Citrate
|
Resolution 1.05 Å R-free 0.132 |