6H13

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

Summary for 6H13

• Entry DOI: 10.2210/pdb6h13/pdb
• Descriptor: Acetylcholinesterase, 2-acetamido-2-deoxy-beta-D-glucopyranose, [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, ... (8 entities in total)
• Functional Keywords: complex, inhibitor, alzheimer, acetylcholinesterase, multi-target-directed ligands, mtdl, hydrolase
• Biological source: Tetronarce californica (Pacific electric ray)
• Total number of polymer chains: 2
• Total formula weight: 131542.72

Authors

Coquelle, N.,Colletier, J.P. (deposition date: 2018-07-10, release date: 2019-05-15, Last modification date: 2024-01-17)

• Primary citation: Oukoloff, K.,Coquelle, N.,Bartolini, M.,Naldi, M.,Le Guevel, R.,Bach, S.,Josselin, B.,Ruchaud, S.,Catto, M.,Pisani, L.,Denora, N.,Iacobazzi, R.M.,Silman, I.,Sussman, J.L.,Buron, F.,Colletier, J.P.,Jean, L.,Routier, S.,Renard, P.Y.; Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.; Eur.J.Med.Chem., 168:58-77, 2019; PubMed: 30798053; DOI: 10.1016/j.ejmech.2018.12.063

Experimental method

X-RAY DIFFRACTION (2.8 Å)