1qqq

CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE

Method: X-RAY DIFFRACTION D_max: 60.8 Å Quality: EXCELLENT

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1. Protein Identity and Related Structures Protein Identity & Related Structures

THYMIDYLATE SYNTHASE

Escherichia coli

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–264	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
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–264	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

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1QQQ	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AIQ CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT Deposited 1997-04-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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
1SYN E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH BW1843U89 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) Deposited 1995-09-19	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	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

56 other PDB entries and 62 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	TYSY_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–264； UniProt 1–264

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1qqq
Deposition date deposition_date	1999-06-07
Structure title title	CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE
Keywords keywords	THYMIDYLATE SYNTHASE, METHYLTRANSFERASE, TRANSFERASE; TRANSFERASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	19.79 Å
Radius of gyration Rg (electron density) rg_electron	18.28 Å
Forward intensity I(0) i0	17474100.00
Molecular weight molecular_weight	31026.0 kDa
Excluded volume excluded_volume	38533 Å³
Envelope volume envelope_volume	44618 Å³
Hydration-shell volume shell_volume	20100 Å³
Envelope diameter envelope_diameter	61.4 Å
Shell Rg shell_rg	24.80 Å
Envelope Rg envelope_rg	18.44 Å
Shape Rg shape_rg	18.27 Å
Total Rg total_rg	19.22 Å
Total atoms total_atoms	2178
Residues n_residues	259
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	60.8 Å
Rg (real space) rg_real	19.62 Å
Rg uncertainty (real space) rg_real_error	0.31 Å
I(0) (real space) i0_real	1.7470e+07
I(0) uncertainty (real space) i0_real_error	2.1000e+05
Rg (reciprocal space) rg_reciprocal	19.64 Å
I(0) (reciprocal space) i0_reciprocal	17470000.0000
Solution quality estimate total_estimate	0.9018
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.5 Å
Skewness Skewness skewness	0.064
Kurtosis Kurtosis kurtosis	-0.499
Angular range angular_range	— – 0.4000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3073000.0000
Real-space data points n_real_points	72
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.913; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.993

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	THYMIDYLATE SYNTHASE
Molecular weight formula_weight	30854.1 kDa
EC 编号 ec_number	2.1.1.45
Mutation mutation	P254S
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	2399

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDSHPGIKAPVAI

来源 Source

来源生物 organism	Escherichia coli
NCBI Class编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	221

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1qqqa_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.117 — Thymidylate synthase/dCMP hydroxymethylase
Superfamily Superfamily superfamily	d.117.1 — Thymidylate synthase/dCMP hydroxymethylase
Family Family family	d.117.1.1 — Thymidylate synthase/dCMP hydroxymethylase

CATH v4.4 (1 domains)

Domain ID domain_id	1qqqA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	572 — Thymidylate Synthase; Chain A
Homologous superfamily homologous superfamily	10 — Thymidylate synthase/dCMP hydroxymethylase domain

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8. Citations (1)

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Unit-cell length a length_a	132.437 Å
Unit-cell length b length_b	132.437 Å
Unit-cell length c length_c	132.437 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	24

Space group space_group	I 21 3
Space-group number int_tables_number	199
Crystal system crystal_system	—

Resolution resolution	1.500 Å
Low-resolution limit resolution_low	6.000 Å
R factor r_factor	0.2240
R_work r_work	0.2240
R_free r_free	0.2380

fit	/app/data/saxs_computation/qq/1qqq/1qqq.fit
pddf	/app/data/pr_computation/qq/1qqq/1qqq.pr.out
profile	/app/data/saxs_computation/qq/1qqq/1qqq.dat