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Structure paper

TitlePhysical Mechanisms Governing Substituent Effects on Arene-Arene Interactions in a Protein Milieu.
Journal, issue, pagesJ. Phys. Chem. B, Vol. 124, Page 6529-6539, Year 2020
Publish dateNov 7, 2019 (structure data deposition date)
AuthorsAndersson, C.D. / Mishra, B.K. / Forsgren, N. / Ekstrom, F. / Linusson, A.
External linksJ. Phys. Chem. B / PubMed:32610016
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-6td2:
Mus musculus Acetylcholinesterase in complex with N-(2-(diethylamino)ethyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-N2K:
~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PG0:
2-(2-METHOXYETHOXY)ETHANOL / inhibitor, precipitant*YM

ChemComp-PE4:
2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL / precipitant*YM

ChemComp-ETE:
2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL

ChemComp-HOH:
WATER

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE / Complex / Inhibitor

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