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TitleRapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Journal, issue, pagesBioorg. Chem., Vol. 134, Page 106465-106465, Year 2023
Publish dateDec 12, 2021 (structure data deposition date)
AuthorsJing, L. / Wei, W. / Meng, B. / Chantegreil, F. / Nachon, F. / Martinez, A. / Wu, G. / Zhao, H. / Song, Y. / Kang, D. ...Jing, L. / Wei, W. / Meng, B. / Chantegreil, F. / Nachon, F. / Martinez, A. / Wu, G. / Zhao, H. / Song, Y. / Kang, D. / Brazzolotto, X. / Zhan, P. / Liu, X.
External linksBioorg. Chem. / PubMed:36933339
MethodsX-ray diffraction
Resolution2.04 - 2.47 Å
Structure data

PDB-7qhd:
Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-7qhe:
Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.47 Å

Chemicals

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

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

ChemComp-GOL:
GLYCEROL

ChemComp-C0I:
(3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

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

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-C4I:
(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

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

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