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Structure paper

TitleRational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
Journal, issue, pagesJ. Biol. Chem., Vol. 295, Page 4079-4092, Year 2020
Publish dateAug 21, 2019 (structure data deposition date)
AuthorsGorecki, L. / Gerlits, O. / Kong, X. / Cheng, X. / Blumenthal, D.K. / Taylor, P. / Ballatore, C. / Kovalevsky, A. / Radic, Z.
External linksJ. Biol. Chem. / PubMed:32019865
MethodsX-ray diffraction
Resolution2.25 - 3 Å
Structure data

PDB-6u34:
Binary complex of native hAChE with oxime reactivator RS194B
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6u37:
Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-6u3p:
Binary complex of native hAChE with oxime reactivator LG-703
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-PQV:
(2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide

ChemComp-NO3:
NITRATE ION

ChemComp-HOH:
WATER

ChemComp-VX:
O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP

ChemComp-PQY:
(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]

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

Source
  • homo sapiens (human)
KeywordsHYDROLASE / oxime reactivator / binary complex / oxime reactivator complex / VX-phosphonylated conjugate / reactivator complex / bis-oxime

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