6H12

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

Summary for 6H12

DescriptorAcetylcholinesterase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... (11 entities in total)
Functional Keywordscomplex, inhibitor, alzheimer, acetylcholinesterase, multi-target-directed ligands, mtdl, hydrolase
Biological sourceTetronarce californica (Pacific electric ray)
Total number of polymer chains2
Total molecular weight133467.86
Authors
Coquelle, N.,Colletier, J.P. (deposition date: 2018-07-10, release date: 2019-05-15, Last modification date: 2019-05-22)
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 (PDB entries with the same primary citation)
DOI: 10.1016/j.ejmech.2018.12.063
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21340 1.4% 1.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6h12
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Molmil generated image of 6h12
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Molmil generated image of 6h12
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More Biological unit images

Molmil generated image of 6h12
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Molmil generated image of 6h12
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Molmil generated image of 6h12
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(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6h12.pdb1.gz [199.86 KB])