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"InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/ClH/h1H/p-1%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/ClH/h1H/p-1%%InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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", "reference": "J Am Chem Soc. 2015 May 20;137(19):6304-11.", "author": "Spencer, R.K., Kreutzer, A.G., Salveson, P.J., Li, H., Nowick, J.S.", "type": "Fibril", "ligand_id": "MLE%%ORN%%PHI%%SO4%%MLE%%ORN%%PHI%%MLE%%ORN%%PHI%%SO4%%MLE%%ORN%%PHI%%MLE%%ORN%%PHI%%SO4%%MLE%%ORN%%PHI%%MLE%%ORN%%PHI%%SO4%%MLE%%ORN%%PHI%%MLE%%ORN%%PHI%%MLE%%ORN%%PHI%%CL%%MLE%%ORN%%PHI%%SO4%%CL%%MLE%%ORN%%PHI", "species": "synthetic construct", "method": "X-RAY DIFFRACTION", "keyword": "CYCLIC HEXADECAPEPTIDE (ORN)YLL(PH7)YTE(ORN)KVA(MLE)AVK", "gene_names": "", "chain_id": "A%%A%%A%%A%%B%%B%%B%%C%%C%%C%%C%%D%%D%%D%%E%%E%%E%%E%%F%%F%%F%%G%%G%%G%%G%%H%%H%%H%%I%%I%%I%%J%%J%%J%%K%%K%%K%%K%%K%%L%%L%%L%%L", "ligand_mw": "145.2%%132.16%%291.09%%96.06%%145.2%%132.16%%291.09%%145.2%%132.16%%291.09%%96.06%%145.2%%132.16%%291.09%%145.2%%132.16%%291.09%%96.06%%145.2%%132.16%%291.09%%145.2%%132.16%%291.09%%96.06%%145.2%%132.16%%291.09%%145.2%%132.16%%291.09%%145.2%%132.16%%291.09%%35.45%%145.2%%132.16%%291.09%%96.06%%35.45%%145.2%%132.16%%291.09", "inchi_key": "XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%XJODGRWDFZVTKW-LURJTMIESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N", "secondary_structure": "AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEECCCCBEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CBEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC&AYLLFYTEAKVALAVK#CEEEEEECCCEEEEEC", "amyloid_non_amyloid": "Amyloid", "length": "16", "remarks": "Dodecamer formed by a macrocyclic peptide derived from beta-2-microglobulin (63-69) - (ORN)YLL(PHI)YTE(ORN)KVA(MLE)AVK; oligomer structure", "protein_name": "Beta-2-Microglobulin", "peptide_protein_sequence": "chain-ID A: AYLLFYTEAKVALAVK; chain-ID B: AYLLFYTEAKVALAVK; chain-ID C: AYLLFYTEAKVALAVK; chain-ID D: AYLLFYTEAKVALAVK; chain-ID E: AYLLFYTEAKVALAVK; chain-ID F: AYLLFYTEAKVALAVK; chain-ID G: AYLLFYTEAKVALAVK; chain-ID H: AYLLFYTEAKVALAVK; chain-ID I: AYLLFYTEAKVALAVK; chain-ID J: AYLLFYTEAKVALAVK; chain-ID K: AYLLFYTEAKVALAVK; chain-ID L: AYLLFYTEAKVALAVK", "ligand_name": "N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%SULFATE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%SULFATE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%SULFATE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%SULFATE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%CHLORIDE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE%%SULFATE ION%%CHLORIDE ION%%N-METHYLLEUCINE%%L-ornithine%%IODO-PHENYLALANINE", "ligand_smiles": "CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[O-]S(=O)(=O)[O-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[O-]S(=O)(=O)[O-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[O-]S(=O)(=O)[O-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[O-]S(=O)(=O)[O-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[Cl-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[O-]S(=O)(=O)[O-]%%[Cl-]%%CC(C)C[C@@H](C(=O)O)NC%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I", "pdb_id": "4P4X", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "mutation_s_field": "No", "ligand_formula": "C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%O4 S -2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%O4 S -2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%O4 S -2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%O4 S -2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%Cl -1%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%O4 S -2%%Cl -1%%C7 H15 N O2%%C5 H12 N2 O2%%C9 H10 I N O2", "r_value_free": "0.235", "alternative_name": "", "description": "[Oligomer structures rather than fibrils] They present the X-ray crystallographic structures of three families of oligomers formed by macrocyclic peptides containing a heptapeptide sequence derived from the amyloidogenic E chain of Beta2-microglobulin (Beta2m). Each macrocyclic peptide contains the heptapeptide sequence Beta2m63-69 and a second heptapeptide sequence containing an N-methyl amino acid. These peptides form Beta-sheets that further associate into hexamers, octamers, and dodecamers: the hexamers are trimers of dimers; the octamers are tetramers of dimers; and the dodecamers contain two trimer subunits surrounded by three pairs of Beta-sheets. The seven X-ray crystallographic structures not only illustrate a range of oligomers that a single amyloidogenic peptide sequence can form, but also how mutation can alter the size and topology of the oligomers.", "resolution": "1.9", "pmid": "25915729", "entry": "S-0368"}