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Structure paper

TitleMulti-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
Journal, issue, pagesJ. Mol. Biol., Vol. 313, Page 813-829, Year 2001
Publish dateAug 21, 2001 (structure data deposition date)
AuthorsSayre, P.H. / Finer-Moore, J.S. / Fritz, T.A. / Biermann, D. / Gates, S.B. / MacKellar, W.C. / Patel, V.F. / Stroud, R.M.
External linksJ. Mol. Biol. / PubMed:11697906
MethodsX-ray diffraction
Resolution2.2 - 3 Å
Structure data

PDB-1jtq:
E. coli TS Complex with dUMP and the Pyrrolo(2,3-d)pyrimidine-based Antifolate LY341770
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-1jtu:
E. coli Thymidylate Synthase in a Complex with dUMP and LY338913, A Polyglutamylated Pyrrolo(2,3-d)pyrimidine-based Antifolate
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1ju6:
Human Thymidylate Synthase Complex with dUMP and LY231514, A Pyrrolo(2,3-d)pyrimidine-based Antifolate
Method: X-RAY DIFFRACTION / Resolution: 2.89 Å

PDB-1juj:
Human Thymidylate Synthase Bound to dUMP and LY231514, a Pyrrolo(2,3-d)pyrimidine-based Antifolate
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-1jut:
E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-UMP:
2'-DEOXYURIDINE 5'-MONOPHOSPHATE

ChemComp-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

ChemComp-HOH:
WATER

ChemComp-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

ChemComp-PO4:
PHOSPHATE ION

ChemComp-LYA:
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID / medication, chemotherapy*YM

ChemComp-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

Source
  • escherichia coli (E. coli)
  • homo sapiens (human)
KeywordsTRANSFERASE / antifolate / cancer / drug resistance / dTMP synthesis / polyglutamylation

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