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TitleDiscovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Journal, issue, pagesBioorg. Med. Chem., Vol. 37, Page 116093-, Year 2021
Publish dateJul 18, 2020 (structure data deposition date)
AuthorsWallace-Povirk, A. / Tong, N. / Wong-Roushar, J. / O'Connor, C. / Zhou, X. / Hou, Z. / Bao, X. / Garcia, G.E. / Li, J. / Kim, S. ...Wallace-Povirk, A. / Tong, N. / Wong-Roushar, J. / O'Connor, C. / Zhou, X. / Hou, Z. / Bao, X. / Garcia, G.E. / Li, J. / Kim, S. / Dann, C.E. / Matherly, L.H. / Gangjee, A.
External linksBioorg. Med. Chem. / Search PubMed
MethodsX-ray diffraction
Resolution1.984 - 2.455 Å
Structure data

PDB-7jg0:
Human GAR transformylase in complex with GAR substrate and AGF102 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.984 Å

PDB-7jg3:
Human GAR transformylase in complex with GAR substrate and AGF103 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.091 Å

PDB-7jg4:
Human GAR transformylase in complex with GAR substrate and AGF131 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.455 Å

Chemicals

ChemComp-GAR:
GLYCINAMIDE RIBONUCLEOTIDE

ChemComp-V97:
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid

ChemComp-HOH:
WATER

ChemComp-V9A:
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid

ChemComp-NA:
Unknown entry

ChemComp-V9V:
N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid

Source
  • homo sapiens (human)
KeywordsLIGASE/LIGASE INHIBITOR / GARFTase / formyltransferase / transformylase / enzyme protein inhibitor / metabolism / alpha beta protein / Rossman fold / LIGASE / LIGASE-LIGASE INHIBITOR complex

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