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Structure paper

TitleStructural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Journal, issue, pagesStructure, Vol. 30, Page 1538-1549.e3, Year 2022
Publish dateJul 25, 2022 (structure data deposition date)
AuthorsGerlits, O. / Fajer, M. / Cheng, X. / Blumenthal, D.K. / Radic, Z. / Kovalevsky, A.
External linksStructure / PubMed:36265484
MethodsX-ray diffraction
Resolution2.207 - 2.803 Å
Structure data

PDB-8dt2:
X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE)
Method: X-RAY DIFFRACTION / Resolution: 2.803 Å

PDB-8dt4:
X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-8dt5:
X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B)
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-8dt7:
X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4)
Method: X-RAY DIFFRACTION / Resolution: 2.207 Å

Chemicals

ChemComp-DEP:
DIETHYL PHOSPHONATE

ChemComp-GOL:
GLYCEROL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-3VI:
1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}

ChemComp-LND:
4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium

ChemComp-NO3:
NITRATE ION

Source
  • homo sapiens (human)
KeywordsHYDROLASE / acetylcholine hydrolysis / oxime reactivator

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