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TitlePotent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration.
Journal, issue, pagesChemistry, Vol. 24, Page 9675-9691, Year 2018
Publish dateOct 30, 2017 (structure data deposition date)
AuthorsZorbaz, T. / Braiki, A. / Marakovic, N. / Renou, J. / de la Mora, E. / Macek Hrvat, N. / Katalinic, M. / Silman, I. / Sussman, J.L. / Mercey, G. ...Zorbaz, T. / Braiki, A. / Marakovic, N. / Renou, J. / de la Mora, E. / Macek Hrvat, N. / Katalinic, M. / Silman, I. / Sussman, J.L. / Mercey, G. / Gomez, C. / Mougeot, R. / Perez, B. / Baati, R. / Nachon, F. / Weik, M. / Jean, L. / Kovarik, Z. / Renard, P.Y.
External linksChemistry / PubMed:29672968
MethodsX-ray diffraction
Resolution2.21998854547 - 2.22 Å
Structure data

PDB-6euc:
Reactivating oxime bound to Tc AChE's catalytic gorge.
Method: X-RAY DIFFRACTION / Resolution: 2.21998854547 Å

PDB-6ewk:
T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime.
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

Chemicals

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

ChemComp-RM0:
2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

Source
  • tetronarce californica (Pacific electric ray)
KeywordsHYDROLASE / Acetylcholinesterase / reactivator / aldehyde oxime / organophosphate poisoning

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