{"reference": "J Am Chem Soc. 2017 Jun 21;139(24):8102-8105.", "alternative_name": "", "entry": "S-0476", "gene_names": "", "remarks": "X-ray Crystallographic Structure of a Giant Double-Walled Peptide Nanotube Formed by a Macrocyclic beta-Sheet Containing A beta 16-22.", "secondary_structure": "AKLVFFAEAEAFFVLK#CBEEEEECCCEEEEEC&AKLVFFAEAEAFFVLK#CBEEEEECCCEEEEEC&AKLVFFAEAEAFFVLK#CBEEEEECCCEEEEEC&AKLVFFAEAEAFFVLK#CBEEEEECCCEEEEEC&AKLVFFAEAEAFFVLK#CCEEEEECCCEEEEEC&AKLVFFAEAEAFFVLK#CCEEEEECCCEEEEEC", "chain_id": "A%%A%%A%%B%%B%%B%%C%%C%%C%%D%%D%%D%%E%%E%%E%%F%%F%%F", "inchi": "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1%%InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1%%InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1%%InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1%%InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1%%InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1", "amyloid_non_amyloid": "Non-amyloid", "pmid": "28598147", "ligand_smiles": "CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I", "keyword": "ORN-LYS-LEU-VAL-PHI-PHE-ALA-GLU-ORN-GLU-ALA-PHE-MEA-VAL-LEU-LYS", "peptide_protein_sequence": "chain-ID A: AKLVFFAEAEAFFVLK; chain-ID B: AKLVFFAEAEAFFVLK; chain-ID C: AKLVFFAEAEAFFVLK; chain-ID D: AKLVFFAEAEAFFVLK; chain-ID E: AKLVFFAEAEAFFVLK; chain-ID F: AKLVFFAEAEAFFVLK", "uniprot_ac": "", "protein_name": "Amyloid-beta", "r_value_free": "0.273", "mutation_s_field": "No", "ligand_mw": "179.22%%132.16%%291.09%%179.22%%132.16%%291.09%%179.22%%132.16%%291.09%%179.22%%132.16%%291.09%%179.22%%132.16%%291.09%%179.22%%132.16%%291.09", "pdb_id": "5VF1", "inchi_key": "SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "type": "Fibril", "author": "Chen, K.H., Corro, K.A., Le, S.P., Nowick, J.S.", "species": "Homo sapiens", "ligand_id": "MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI", "method": "X-RAY DIFFRACTION", "ligand_name": "N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE", "global_stoichiometry": "Homo 144-mer - A144 ", "resolution": "2.1", "ligand_formula": "C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2", "length": "16", "ligstr": "MEA:A:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:A:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:A:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;MEA:B:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:B:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:B:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;MEA:C:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:C:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:C:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;MEA:D:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:D:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:D:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;MEA:E:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:E:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:E:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;MEA:F:C10 H13 N O2:179.22:N-METHYLPHENYLALANINE:CN[C@@H](Cc1ccccc1)C(=O)O:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1:SCIFESDRCALIIM-VIFPVBQESA-N;ORN:F:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:F:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N", "description": "The supramolecular assembly of a macrocyclic Beta-sheet containing residues 16-22 of the Beta-amyloid peptide, ABeta. X-ray crystallography reveals that the macrocyclic Beta-sheet assembles to form double-walled nanotubes, with an inner diameter of 7 nm and outer diameter of 11 nm. The inner wall is composed of an extended network of hydrogen-bonded dimers. The outer wall is composed of a separate extended network of Beta-barrel-like tetramers. These large peptide nanotubes pack into a hexagonal lattice that resembles a honeycomb."}