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Structure paper

TitleNovel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Journal, issue, pagesEur. J. Med. Chem., Vol. 168, Page 491-514, Year 2019
Publish dateMay 2, 2017 (structure data deposition date)
AuthorsChalupova, K. / Korabecny, J. / Bartolini, M. / Monti, B. / Lamba, D. / Caliandro, R. / Pesaresi, A. / Brazzolotto, X. / Gastellier, A.J. / Nachon, F. ...Chalupova, K. / Korabecny, J. / Bartolini, M. / Monti, B. / Lamba, D. / Caliandro, R. / Pesaresi, A. / Brazzolotto, X. / Gastellier, A.J. / Nachon, F. / Pejchal, J. / Jarosova, M. / Hepnarova, V. / Jun, D. / Hrabinova, M. / Dolezal, R. / Zdarova Karasova, J. / Mzik, M. / Kristofikova, Z. / Misik, J. / Muckova, L. / Jost, P. / Soukup, O. / Benkova, M. / Setnicka, V. / Habartova, L. / Chvojkova, M. / Kleteckova, L. / Vales, K. / Mezeiova, E. / Uliassi, E. / Valis, M. / Nepovimova, E. / Bolognesi, M.L. / Kuca, K.
External linksEur. J. Med. Chem. / PubMed:30851693
MethodsX-ray diffraction
Resolution2.384 - 2.675 Å
Structure data

PDB-5nuu:
Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6i0b:
Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.384 Å

PDB-6i0c:
Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.675 Å

Chemicals

ChemComp-9A5:
(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

ChemComp-HOH:
WATER

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

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-GZ5:
(2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

ChemComp-NA:
Unknown entry

Source
  • tetronarce californica (Pacific electric ray)
  • homo sapiens (human)
KeywordsHYDROLASE / Alzheimer's disease / Tacrine / Acetylcholinesterase / Acetylcholiensterase inhibitor / butyrylcholinesterase / multi-target inhibitor

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