{"reference": "J Am Chem Soc. 2014 Apr 16;136(15):5595-8.", "alternative_name": "", "entry": "S-0352", "gene_names": "", "remarks": "Crystal structure of macrocycles containing Abeta17-23 (LV(PHI)(MEA)AED) and Abeta30-36 (AIIGL(ORN)V)", "secondary_structure": "ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC", "chain_id": "A%%A%%A%%B%%B%%B%%C%%C%%C%%C%%D%%D%%D%%D%%E%%E%%E%%F%%F%%F%%G%%G%%G%%H%%H%%H%%I%%I%%I%%J%%J%%J%%K%%K%%K%%K%%K%%L%%L%%L", "inchi": 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"amyloid_non_amyloid": "Non-amyloid", "pmid": "24669800", "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%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%[Cl-]%%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%%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%%[Cl-]%%CN[C@@H](Cc1ccccc1)C(=O)O%%[Na+]%%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": "Cyclic hexadecapeptide (ORN)LV(PHI)(MEA)AED(ORN)AIIGL(ORN)V", "peptide_protein_sequence": "chain-ID A: ALVFFAEDAAIIGLAV; chain-ID B: ALVFFAEDAAIIGLAV; chain-ID C: ALVFFAEDAAIIGLAV; chain-ID D: ALVFFAEDAAIIGLAV; chain-ID E: ALVFFAEDAAIIGLAV; chain-ID F: ALVFFAEDAAIIGLAV; chain-ID G: ALVFFAEDAAIIGLAV; chain-ID H: ALVFFAEDAAIIGLAV; chain-ID I: ALVFFAEDAAIIGLAV; chain-ID J: ALVFFAEDAAIIGLAV; chain-ID K: ALVFFAEDAAIIGLAV; chain-ID L: ALVFFAEDAAIIGLAV", "uniprot_ac": "", "protein_name": "Amyloid-Beta", "r_value_free": "0.237", "mutation_s_field": "No", "ligand_mw": "179.22%%132.16%%291.09%%179.22%%132.16%%291.09%%179.22%%22.99%%132.16%%291.09%%35.45%%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%%179.22%%132.16%%291.09%%35.45%%179.22%%22.99%%132.16%%291.09%%179.22%%132.16%%291.09", "pdb_id": "4NW8", "inchi_key": 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"ec_number": "", "pdb_classification": "de novo protein", "type": "Fibril", "author": "Spencer, R.K., Li, H., Nowick, J.S.", "species": "synthetic construct", "ligand_id": "MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%nan%%ORN%%PHI%%CL%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%MEA%%ORN%%PHI%%CL%%MEA%%nan%%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%%SODIUM ION%%L-ornithine%%IODO-PHENYLALANINE%%CHLORIDE ION%%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%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE%%CHLORIDE ION%%N-METHYLPHENYLALANINE%%SODIUM ION%%L-ornithine%%IODO-PHENYLALANINE%%N-METHYLPHENYLALANINE%%L-ornithine%%IODO-PHENYLALANINE", "global_stoichiometry": "Homo 12-mer - A12", "resolution": "2.02", "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%%Na 1%%C5 H12 N2 O2%%C9 H10 I N O2%%Cl -1%%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%%C10 H13 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%Cl -1%%C10 H13 N O2%%Na 1%%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;nan:C:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-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;CL:D:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;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;MEA:G: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:G: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:G: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:H: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:H: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:H: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:I: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:I: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:I: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:J: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:J: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:J: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;CL:K:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;MEA:K: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;nan:K:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-N;ORN:K: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:K: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:L: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:L: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:L: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": "A peptide derived from ABeta17-36 crystallizes to form trimers that further associate to form higher-order oligomers. The trimers consist of three highly twisted Beta-hairpins in a triangular arrangement. Two trimers associate face-to-face in the crystal lattice to form a hexamer; four trimers in a tetrahedral arrangement about a central cavity form a dodecamer. These structures provide a working model for the structures of oligomers associated with neurodegeneration in Alzheimer's disease."}