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TitleIn Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 813-819, Year 2021
Publish dateOct 8, 2020 (structure data deposition date)
AuthorsWiktelius, D. / Allgardsson, A. / Bergstrom, T. / Hoster, N. / Akfur, C. / Forsgren, N. / Lejon, C. / Hedenstrom, M. / Linusson, A. / Ekstrom, F.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:33079431
MethodsX-ray diffraction
Resolution2.25 Å
Structure data

PDB-7amd:
In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-RMW:
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ChAT / inhibitor / AVP / hydrothiolation

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