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Structure paper

TitleFrom tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Journal, issue, pagesEur. J. Med. Chem., Vol. 234, Page 114248-114248, Year 2022
Publish dateJan 23, 2021 (structure data deposition date)
AuthorsMeden, A. / Knez, D. / Brazzolotto, X. / Nachon, F. / Dias, J. / Svete, J. / Stojan, J. / Groselj, U. / Gobec, S.
External linksEur. J. Med. Chem. / PubMed:35299116
MethodsX-ray diffraction
Resolution2.2 - 2.401 Å
Structure data

PDB-7bo3:
Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7bo4:
Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol
Method: X-RAY DIFFRACTION / Resolution: 2.401 Å

Chemicals

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

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-IA4:
~{N}-(2-cycloheptylethyl)-2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine

ChemComp-SIA:
N-acetyl-alpha-neuraminic acid

ChemComp-HOH:
WATER

ChemComp-MOH:
METHANOL

ChemComp-A87:
3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Butyrylcholinesterase / Complex / Inhibitor

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