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Structure paper

TitleStructure of Hi-6Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design.
Journal, issue, pagesPlos One, Vol. 4, Page E5957-, Year 2009
Publish dateMay 6, 2009 (structure data deposition date)
AuthorsEkstrom, F. / Hornberg, A. / Artursson, E. / Hammarstrom, L.G. / Schneider, G. / Pang, Y.P.
External linksPlos One / PubMed:19536291
MethodsX-ray diffraction
Resolution2.15 - 2.545 Å
Structure data

PDB-2whp:
Crystal structure of acetylcholinesterase, phosphonylated by sarin and in complex with HI-6
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2whq:
Crystal structure of acetylcholinesterase, phosphonylated by sarin (aged) in complex with HI-6
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-2whr:
Crystal structure of acetylcholinesterase in complex with K027
Method: X-RAY DIFFRACTION / Resolution: 2.545 Å

Chemicals

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

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

ChemComp-CO3:
CARBONATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-K27:
4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium

ChemComp-BR:
BROMIDE ION

ChemComp-P4G:
1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE

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

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE / SERINE ESTERASE / ALTERNATIVE SPLICING / NEUROTRANSMITTER DEGRADATION / HI-6 / SARIN / SYNAPSE / MEMBRANE / SECRETED / CELL MEMBRANE / DISULFIDE BOND / CHOLINESTERASE / GPI-ANCHOR / LIPOPROTEIN / GLYCOPROTEIN / CELL JUNCTION / AGED SARIN / K026 / OXIME

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