{"global_stoichiometry": "Homo 20-mer - A20 ", "ligstr": "EZY:A:C9 H10 N2 O4:210.19:N-[(2-nitrophenyl)methyl]glycine:c1ccc(c(c1)CNCC(=O)O)N(=O)=O:InChI=1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13):PRJCIUDMDQNJCJ-UHFFFAOYSA-N;IOD:A:I -1:126.9:IODIDE ION:[I-]:InChI=1S/HI/h1H/p-1:XMBWDFGMSWQBCA-UHFFFAOYSA-M;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;EZY:B:C9 H10 N2 O4:210.19:N-[(2-nitrophenyl)methyl]glycine:c1ccc(c(c1)CNCC(=O)O)N(=O)=O:InChI=1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13):PRJCIUDMDQNJCJ-UHFFFAOYSA-N;IOD:B:I -1:126.9:IODIDE ION:[I-]:InChI=1S/HI/h1H/p-1:XMBWDFGMSWQBCA-UHFFFAOYSA-M;MPD:B: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;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;EZY:C:C9 H10 N2 O4:210.19:N-[(2-nitrophenyl)methyl]glycine:c1ccc(c(c1)CNCC(=O)O)N(=O)=O:InChI=1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13):PRJCIUDMDQNJCJ-UHFFFAOYSA-N;IOD:C:I -1:126.9:IODIDE ION:[I-]:InChI=1S/HI/h1H/p-1:XMBWDFGMSWQBCA-UHFFFAOYSA-M;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", "uniprot_ac": "", "inchi": "InChI=1S/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)%%InChI=1S/HI/h1H/p-1%%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/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)%%InChI=1S/HI/h1H/p-1%%InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/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/C9H10N2O4/c12-9(13)6-10-5-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)%%InChI=1S/HI/h1H/p-1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1", "reference": "J Am Chem Soc. 2018 May 2;140(17):5842-5852.", "author": "Salveson, P.J., Haerianardakani, S., Thuy-Boun, A., Kreutzer, A.G., Nowick, J.S.", "type": "Fibril", "ligand_id": "EZY%%IOD%%ORN%%EZY%%IOD%%MPD%%ORN%%EZY%%IOD%%ORN", "species": "synthetic construct", "method": "X-RAY DIFFRACTION", "keyword": "ORN-CYS-VAL-PHE-PHE-CYS-GLU-ASP-ORN-ALA-ILE-ILE-EZY-LEU-ORN-VAL", "gene_names": "", "chain_id": "A%%A%%A%%B%%B%%B%%B%%C%%C%%C", "ligand_mw": "210.19%%126.9%%132.16%%210.19%%126.9%%118.17%%132.16%%210.19%%126.9%%132.16", "inchi_key": "PRJCIUDMDQNJCJ-UHFFFAOYSA-N%%XMBWDFGMSWQBCA-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PRJCIUDMDQNJCJ-UHFFFAOYSA-N%%XMBWDFGMSWQBCA-UHFFFAOYSA-M%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PRJCIUDMDQNJCJ-UHFFFAOYSA-N%%XMBWDFGMSWQBCA-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N", "secondary_structure": "ACVFFCEDAAIIXLAV#CEEEEEECCCEEEEEC&ACVFFCEDAAIIXLAV#CEEEEEECCCEEEEEC&ACVFFCEDAAIIXLAV#CEEEEEECCCEEEEEC", "amyloid_non_amyloid": "Amyloid", "length": "16", "remarks": "Covalently crosslinked trimer of a macrocyclic peptide derived from Abeta(17-36) - (ORN)LCVFFCED(ORN)AII(2-nitrobenzylglycine)L(ORN)V", "protein_name": "Amyloid-beta", "peptide_protein_sequence": "chain-ID A: ACVFFCEDAAIIXLAV; chain-ID B: ACVFFCEDAAIIXLAV; chain-ID C: ACVFFCEDAAIIXLAV", "ligand_name": "N-[(2-nitrophenyl)methyl]glycine%%IODIDE ION%%L-ornithine%%N-[(2-nitrophenyl)methyl]glycine%%IODIDE ION%%(4S)-2-METHYL-2,4-PENTANEDIOL%%L-ornithine%%N-[(2-nitrophenyl)methyl]glycine%%IODIDE ION%%L-ornithine", "ligand_smiles": "c1ccc(c(c1)CNCC(=O)O)N(=O)=O%%[I-]%%C(C[C@@H](C(=O)O)N)CN%%c1ccc(c(c1)CNCC(=O)O)N(=O)=O%%[I-]%%C[C@@H](CC(C)(C)O)O%%C(C[C@@H](C(=O)O)N)CN%%c1ccc(c(c1)CNCC(=O)O)N(=O)=O%%[I-]%%C(C[C@@H](C(=O)O)N)CN", "pdb_id": "6CG4", "ec_number": "", "pdb_classification": "NEUROPEPTIDE", "mutation_s_field": "No", "ligand_formula": "C9 H10 N2 O4%%I -1%%C5 H12 N2 O2%%C9 H10 N2 O4%%I -1%%C6 H14 O2%%C5 H12 N2 O2%%C9 H10 N2 O4%%I -1%%C5 H12 N2 O2", "r_value_free": "0.263", "alternative_name": "", "description": "Blocking intermolecular hydrogen bonds that stabilize amyloid oligomers provides a general strategy to control the biological and biophysical properties of amyloid-forming peptides. They describe the design, synthesis, and characterization of macrocyclic Beta-hairpin peptides that are derived from amyloidogenic peptides and contain the N-2-nitrobenzyl photolabile protecting group. Each peptide contains two heptapeptide segments from ABeta 16-36 or ABeta 17-36 constrained into Beta-hairpins. The N-2-nitrobenzyl group is appended to the amide backbone of Gly 33 to disrupt the oligomerization of the peptides by disrupting intermolecular hydrogen bonds. N-2-nitrobenzyl groups can either block assembly into discrete oligomers or permit formation of trimers, hexamers, and dodecamers.", "resolution": "2.08", "pmid": "29627987", "entry": "S-0526"}