Het-PDB Navi2 (PDB: 6H13)

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Ligands
Code	Name	Link
CL	Chloride ion	PoSSuM
FJN	[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{B}~{S})-6-oxidanylidene-2,3,4,10~{B}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium	PoSSuM
GOL	Glycerol	PoSSuM
MES	2-(N-morpholino)-ethanesulfonic acid	PoSSuM
PEG	Di(hydroxyethyl)ether	PoSSuM

Non-standard Residues
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Glycosylation
Code	Name	Emphasize
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose

Modification
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Download interaction data: 6H13

Code :

6H13 PDBj RCSB PDB PDBe

Header :

HYDROLASE

Title :

Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea

Release Data :

2019-05-15

Compound :

mol_id	molecule	chains	synonym
1	Acetylcholinesterase	A,B	AChE
	ec: 3.1.1.7

Source :

mol_id	organism_scientific	organism_common
1	Tetronarce californica (taxid:7787)	Pacific electric ray

Authors :

Coquelle, N., Colletier, J.P.

Keywords :

complex, inhibitor, alzheimer, acetylcholinesterase, multi-target-directed ligands, MTDL, HYDROLASE

Exp. method :

X-RAY DIFFRACTION ( 2.800 Å )

Citation :

Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.

Oukoloff, K.,Coquelle, N.,Bartolini, M. et al.
(2019) Eur.J.Med.Chem. 168 : 58 - 77

PubMed: 30798053
DOI: 10.1016/j.ejmech.2018.12.063

PDB ID: 6H13

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