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TitleDevelopment and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid (BGC 945), a Novel Thymidylate Synthase Inhibitor That Targets Tumor Cells.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 5446-5455, Year 2013
Publish dateJan 16, 2013 (structure data deposition date)
AuthorsTochowicz, A. / Dalziel, S. / Eidam, O. / O'Connell, J.D. / Griner, S. / Finer-Moore, J.S. / Stroud, R.M.
External linksJ. Med. Chem. / PubMed:23710599
MethodsX-ray diffraction
Resolution1.752 Å
Structure data

PDB-4isk:
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.752 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-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

ChemComp-UMC:
2'-deoxy-5'-uridylic acid

ChemComp-HOH:
WATER

Source
  • escherichia coli (E. coli)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / alpha/beta protein / methylase / METHYLTRANSFERASE / dUMP subtrate / TRANSFERASE-TRANSFERASE INHIBITOR complex

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