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Structure paper

TitleDiscovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
Journal, issue, pagesJ. Nat. Prod., Vol. 86, Page 2283-2293, Year 2023
Publish dateDec 5, 2022 (structure data deposition date)
AuthorsDu, L. / Wilson, B.A.P. / Li, N. / Shah, R. / Dalilian, M. / Wang, D. / Smith, E.A. / Wamiru, A. / Goncharova, E.I. / Zhang, P. / O'Keefe, B.R.
External linksJ. Nat. Prod. / PubMed:37843072
MethodsX-ray diffraction
Resolution2.34 - 2.7 Å
Structure data

PDB-8fe2:
Structure of J-PKAc chimera complexed with Aplithianine A
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-8fe5:
Structure of J-PKAc chimera complexed with Aplithianine B
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

PDB-8fec:
Structure of J-PKAc chimera complexed with Aplithianine derivative
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-XTI:
6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine

ChemComp-HOH:
WATER

ChemComp-XTT:
6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one

ChemComp-XU0:
6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Protein kinase A / Fibrolamellar Hepatocellular Carcinoma / Natural Product

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