{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "3.1.1.7", "description": "They report the identification of multitarget anti-Alzheimer compounds designed by combining a naphthoquinone function and a tacrine fragment. In vitro, 15 compounds displayed excellent acetylcholinesterase (AChE) inhibitory potencies and interesting capabilities to block amyloid-Beta (ABeta) aggregation. The X-ray analysis of one of those compounds in complex with AChE allowed rationalizing the outstanding activity data.", "ligstr": "NAG:A:C8 H15 N O6:221.21:N-ACETYL-D-GLUCOSAMINE:CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1:OVRNDRQMDRJTHS-FMDGEEDCSA-N;TJH:A:C25 H22 Cl N3 O3:447.91:2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione:c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl:InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29):QOYHHKMVCBONOU-UHFFFAOYSA-N", "pmid": "25259726", "remarks": "TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A CHLOROTACRINE-JUGLONE HYBRID INHIBITOR", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1%%InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)", "resolution": "2.3", "species": "Tetronarce californica", "secondary_structure": "DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT#CCCTTEEEETTEEEECEEEEETTEEEEEEEEEECBCCCCGGGTTSCCCBCCCCSSEEECSSCCCBCCCCCCCSSTTCHHHHTTSCSSCBCSCCCEEEEEECSSCCSSEEEEEEECCSTTTCCCTTCGGGCTHHHHHHHTCEEEECCCCCHHHHHCBCTTCSSSBSCHHHHHHHHHHHHHHHHGGGGTEEEEEEEEEEETHHHHHHHHHHHCTTTGGGCSEEEEESCCTTCTTSCEEHHHHHHHHHHHHHTTTCCCSSHHHHHHHHHHSCHHHHHHHGGGGCSSSCSSCCSSCCEECSSSSSSCHHHHHHHTCSCCSCEEEEEETBTTHHHHHHHSTTCCTTSCCCCCHHHHHHHHHHHCTTCCHHHHHHHHHHTCCTTSTTCHHHHHHHHHHHHHHHHTHHHHHHHHHHHHTTSSCEEEEEECCCCTTCCSCGGGCSBTTTTHHHHTTGGGSGGGCCCHHHHHHHHHHHHHHHHHHHHSCSSCTTCSSCCCCCCCTTTCEEEEESSSCCCEEESTTHHHHHHHHTHHHHHHHHC", "chain_id": "A%%A", "gene_names": "ache", "r_value_free": "0.225", "pdb_id": "4TVK", "reference": "J Med Chem. 2014 Oct 23;57(20):8576-89.", "keyword": "Acetylcholinesterase", "protein_name": "Acetylcholinesterase", "ligand_formula": "C8 H15 N O6%%C25 H22 Cl N3 O3", "peptide_protein_sequence": "chain-ID A: DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT", "entry": "S-0401", "length": "534", "uniprot_ac": "P04058", "author": "Nepovimova, E., Uliassi, E., Korabecny, J., Pena-Altamira, L.E., Samez, S., Pesaresi, A., Garcia, G.E., Bartolini, M., Andrisano, V., Bergamini, C., Fato, R., Lamba, D., Roberti, M., Kuca, K., Monti, B., Bolognesi, M.L.", "ligand_smiles": "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O%%c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c3CCCC5)Cl", "ligand_mw": "221.21%%447.91", "alternative_name": "", "ligand_name": "N-ACETYL-D-GLUCOSAMINE%%2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}amino)-5-hydroxynaphthalene-1,4-dione", "pdb_classification": "HYDROLASE", "global_stoichiometry": "Monomer - A ", "inchi_key": "OVRNDRQMDRJTHS-FMDGEEDCSA-N%%QOYHHKMVCBONOU-UHFFFAOYSA-N", "ligand_id": "NAG%%TJH"}