{"resolution": "0.97", "ligand_mw": "22.99%%354.44%%354.44", "secondary_structure": "KDWSFY#CCEEEC&KDWSFY#CCEEEC&KDWSFY#CCEEEC&KDWSFY#CCEEEC", "inchi": "InChI=1S/Na/q+1%%InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3%%InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P61769", "remarks": "Crystal Structure of the amyloid-fibril forming peptide KDWSFY derived from human Beta 2 Microglobulin (58-63)", "description": "They designed out-of-register Beta-sheet amyloid mimics, which form both cylindrin-like oligomers and fibrils, and these mimics are cytotoxic. Structural and energetic considerations suggest that out-of-register fibrils can readily convert to toxic cylindrins. We propose that out-of-register Beta-sheets and their related cylindrins are part of a toxic amyloid pathway, which is distinct from the more energetically favored in-register amyloid pathway.", "type": "Fibril", "ligand_smiles": "[Na+]%%CCOCCOCCOCCOCCOCCOCCOCCO%%CCOCCOCCOCCOCCOCCOCCOCCO", "chain_id": "B%%B%%C", "species": "Homo sapiens", "keyword": "Amyloidogenic peptide segment KDWSFY", "ligstr": "nan:B:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-N;PE4:B:C16 H34 O8:354.44:2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL:CCOCCOCCOCCOCCOCCOCCOCCO:InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3:PJWQOENWHPEPKI-UHFFFAOYSA-N;PE4:C:C16 H34 O8:354.44:2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL:CCOCCOCCOCCOCCOCCOCCOCCO:InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3:PJWQOENWHPEPKI-UHFFFAOYSA-N", "pmid": "23213214", "mutation_s_field": "No", "author": "Liu, C., Zhao, M., Jiang, L., Cheng, P.N., Park, J., Sawaya, M.R., Pensalfini, A., Gou, D., Berk, A.J., Glabe, C.G., Nowick, J., Eisenberg, D.", "pdb_id": "4E0K", "amyloid_non_amyloid": "Amyloid", "inchi_key": "FKNQFGJONOIPTF-UHFFFAOYSA-N%%PJWQOENWHPEPKI-UHFFFAOYSA-N%%PJWQOENWHPEPKI-UHFFFAOYSA-N", "ligand_name": "SODIUM ION%%2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL%%2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL", "ligand_formula": "Na 1%%C16 H34 O8%%C16 H34 O8", "ligand_id": "nan%%PE4%%PE4", "r_value_free": "0.131", "protein_name": "Beta-2-microglobulin", "gene_names": "", "global_stoichiometry": "Homo 2-mer - A2 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: KDWSFY; chain-ID B: KDWSFY; chain-ID C: KDWSFY; chain-ID D: KDWSFY", "pdb_classification": "PROTEIN FIBRIL", "reference": "Proc Natl Acad Sci U S A. 2012 Dec 18;109(51):20913-8.", "length": "6", "entry": "S-0312"}