{"resolution": "2.0", "ligand_mw": "44.05%%16.02%%94.97%%44.05%%16.02%%94.97%%44.05%%16.02%%44.05%%118.17%%16.02%%94.97", "secondary_structure": "XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHTCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "", "remarks": "Cross-alpha Amyloid-like Structure alphaAmL", "description": "They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces", "type": "Fibril", "ligand_smiles": "CC=O%%[NH2]%%[O-]P(=O)([O-])[O-]%%CC=O%%[NH2]%%[O-]P(=O)([O-])[O-]%%CC=O%%[NH2]%%CC=O%%C[C@@H](CC(C)(C)O)O%%[NH2]%%[O-]P(=O)([O-])[O-]", "chain_id": "A%%A%%A%%B%%B%%B%%C%%C%%D%%D%%D%%D", "species": "synthetic construct", "keyword": "Cross-alpha Amyloid-like Structure alphaAmL", "ligstr": "ACE:A:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:A:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:A:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;ACE:B:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:B:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:B:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;ACE:C:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:C:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:D:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;MPD:D:C6 H14 O2:118.17:(4S)-2-METHYL-2,4-PENTANEDIOL:C[C@@H](CC(C)(C)O)O:InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1:SVTBMSDMJJWYQN-YFKPBYRVSA-N;NH2:D:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:D:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K", "pmid": "30061717", "mutation_s_field": "No", "author": "Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.", "pdb_id": "6C51", "amyloid_non_amyloid": "Amyloid", "inchi_key": "IKHGUXGNUITLKF-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%NBIIXXVUZAFLBC-UHFFFAOYSA-K%%IKHGUXGNUITLKF-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%NBIIXXVUZAFLBC-UHFFFAOYSA-K%%IKHGUXGNUITLKF-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%IKHGUXGNUITLKF-UHFFFAOYSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%NBIIXXVUZAFLBC-UHFFFAOYSA-K", "ligand_name": "ACETYL GROUP%%AMINO GROUP%%PHOSPHATE ION%%ACETYL GROUP%%AMINO GROUP%%PHOSPHATE ION%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%(4S)-2-METHYL-2,4-PENTANEDIOL%%AMINO GROUP%%PHOSPHATE ION", "ligand_formula": "C2 H4 O%%H2 N%%O4 P -3%%C2 H4 O%%H2 N%%O4 P -3%%C2 H4 O%%H2 N%%C2 H4 O%%C6 H14 O2%%H2 N%%O4 P -3", "ligand_id": "ACE%%NH2%%PO4%%ACE%%NH2%%PO4%%ACE%%NH2%%ACE%%MPD%%NH2%%PO4", "r_value_free": "0.262", "protein_name": "synthetic construct", "gene_names": "", "global_stoichiometry": "Homo 4-mer - A4", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID B: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID C: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID D: XSKLLELLRKLLEALHKAIELLEKWGX", "pdb_classification": "DE NOVO PROTEIN", "reference": "Nat Chem Biol. 2018 Sep;14(9):870-875.", "length": "27", "entry": "S-0518"}