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Structure paper

TitleStructure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 893-898, Year 2019
Publish dateFeb 20, 2019 (structure data deposition date)
AuthorsKawai, J. / Ota, M. / Ohki, H. / Toki, T. / Suzuki, M. / Shimada, T. / Matsui, S. / Inoue, H. / Sugihara, C. / Matsuhashi, N. ...Kawai, J. / Ota, M. / Ohki, H. / Toki, T. / Suzuki, M. / Shimada, T. / Matsui, S. / Inoue, H. / Sugihara, C. / Matsuhashi, N. / Matsui, Y. / Takaishi, S. / Nakayama, K.
External linksAcs Med. Chem. Lett. / PubMed:31223444
MethodsX-ray diffraction
Resolution2.25 - 2.5 Å
Structure data

PDB-6jib:
Human MTHFD2 in complex with DS44960156
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-6jid:
Human MTHFD2 in complex with Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-BQF:
4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid

ChemComp-PO4:
PHOSPHATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-BQC:
5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / INHIBITOR / FOLATE / COFACTOR / DEHYDROGENASE

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