{"resolution": "", "ligand_mw": "115.13%%16.02%%115.13%%16.02%%115.13%%16.02%%115.13%%16.02%%115.13%%16.02%%115.13%%16.02%%115.13%%16.02%%115.13%%16.02", "secondary_structure": "VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC&VKVKVKVKVPPTKVKVKVKVX#CEEEEEEEETTEEEEEEEECC", "inchi": "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3", "method": "SOLID-STATE NMR", "ec_number": "", "uniprot_ac": "", "remarks": "MAX1 peptide fibril", "description": "They have used solid-state NMR to determine the molecular and supramolecular structure of MAX1, a de novo designed gel-forming peptide, in its fibrillar state. MAX1 adopts a Beta-hairpin conformation and self-assembles with high fidelity into a double-layered cross-Beta structure. Hairpins assemble with an in-register Syn orientation within each Beta-sheet layer and with an Anti orientation between layers.", "type": "Fibril", "ligand_smiles": "C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]%%C1C[C@@H](NC1)C(=O)O%%[NH2]", "chain_id": "A%%A%%B%%B%%C%%C%%D%%D%%E%%E%%F%%F%%G%%G%%H%%H", "species": "", "keyword": "MAX1 peptide", "ligstr": "DPR:A:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:A:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:B:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:B:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:C:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:C:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:D:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:D:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:E:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:E:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:F:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:F:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:G:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:G:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;DPR:H:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:H:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF", "pmid": "26216960", "mutation_s_field": "No", "author": "Nagy-Smith, K., Moore, E., Schneider, J., Tycko, R.", "pdb_id": "2N1E", "amyloid_non_amyloid": "Amyloid", "inchi_key": "ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF", "ligand_name": "D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP%%D-PROLINE%%AMINO GROUP", "ligand_formula": "C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N%%C5 H9 N O2%%H2 N", "ligand_id": "DPR%%NH2%%DPR%%NH2%%DPR%%NH2%%DPR%%NH2%%DPR%%NH2%%DPR%%NH2%%DPR%%NH2%%DPR%%NH2", "r_value_free": "", "protein_name": "MAX1 peptide fibril", "gene_names": "", "global_stoichiometry": "Homo 8-mer - A8 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: VKVKVKVKVPPTKVKVKVKVX; chain-ID B: VKVKVKVKVPPTKVKVKVKVX; chain-ID C: VKVKVKVKVPPTKVKVKVKVX; chain-ID D: VKVKVKVKVPPTKVKVKVKVX; chain-ID E: VKVKVKVKVPPTKVKVKVKVX; chain-ID F: VKVKVKVKVPPTKVKVKVKVX; chain-ID G: VKVKVKVKVPPTKVKVKVKVX; chain-ID H: VKVKVKVKVPPTKVKVKVKVX", "pdb_classification": "PROTEIN FIBRIL", "reference": "Proc Natl Acad Sci U S A. 2015 Aug 11;112(32):9816-21.", "length": "21", "entry": "S-0146"}