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Structure paper

TitleSelective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 566-576, Year 2023
Publish dateNov 6, 2022 (structure data deposition date)
AuthorsGuler, S. / DiPoto, M.C. / Crespo, A. / Caldwell, R. / Doerfel, B. / Grossmann, N. / Ho, K. / Huck, B. / Jones, C.C. / Lan, R. ...Guler, S. / DiPoto, M.C. / Crespo, A. / Caldwell, R. / Doerfel, B. / Grossmann, N. / Ho, K. / Huck, B. / Jones, C.C. / Lan, R. / Musil, D. / Potnick, J. / Schilke, H. / Sherer, B. / Simon, S. / Sirrenberg, C. / Zhang, Z. / Liu-Bujalski, L.
External linksAcs Med. Chem. Lett. / PubMed:37197456
MethodsX-ray diffraction
Resolution1.53 - 2.188 Å
Structure data

PDB-8bjt:
Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Method: X-RAY DIFFRACTION / Resolution: 2.188 Å

PDB-8bju:
HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-8X7:
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one / anticancer, antineoplastic, inhibitor*YM

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-QT9:
2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PLK1 / SELECTIVITY RESIDUES / KINASE / POLO-LIKE KINASE / STRUCTURE BASED DRUG DESIGN / ATP-BINDING / NUCLEOTIDE-BINDING / PHOSPHORYLATION / SERINE/THREONINE-PROTEIN KINASE / WEE1 / PROTEIN-INHIBITOR COMPLEX

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