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Structure paper

TitleStructure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 113, Page 5514-, Year 2016
Publish dateDec 2, 2015 (structure data deposition date)
AuthorsAllgardsson, A. / Berg, L. / Akfur, C. / Hornberg, A. / Worek, F. / Linusson, A. / Ekstrom, F.J.
External linksProc. Natl. Acad. Sci. USA / PubMed:27140636
MethodsX-ray diffraction
Resolution2.4 Å
Structure data

PDB-5fpp:
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5fpq:
Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin.
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

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

ChemComp-CO3:
CARBONATE ION

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

ChemComp-AE3:
2-(2-ETHOXYETHOXY)ETHANOL

ChemComp-HI6:
4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM

ChemComp-HOH:
WATER

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

Source
  • mus musculus (house mouse)
  • homo sapiens (human)
KeywordsHYDROLASE / SARIN / HI-6 / QM / DENSITY FUNCTIONAL THEORY CALCULATIONS / MICHAELIS COMPLEX. / SIGNALING PROTEIN / ACETYLCHOLINESTERASE

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