{"resolution": "2.03", "ligand_mw": "210.19%%132.16%%291.09", "secondary_structure": "ALVFFAEDAAIIXLAV#CCEEEEECCCEEEEEC", "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/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", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "", "remarks": "Macrocyclic peptide derived from Abeta(17-36) - (ORN)LV(PHI)FAED(ORN)AII(2-nitrobenzylglycine)L(ORN)V", "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.", "type": "Fibril", "ligand_smiles": "c1ccc(c(c1)CNCC(=O)O)N(=O)=O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I", "chain_id": "A%%A%%A", "species": "synthetic construct", "keyword": "ORN-LEU-VAL-PHI-PHE-ALA-GLU-ASP-ORN-ALA-ILE-ILE-EZY-LEU-ORN-VAL", "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;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", "pmid": "29627987", "mutation_s_field": "No", "author": "Salveson, P.J., Haerianardakani, S., Thuy-Boun, A., Kreutzer, A.G., Nowick, J.S.", "pdb_id": "6CG3", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "PRJCIUDMDQNJCJ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N", "ligand_name": "N-[(2-nitrophenyl)methyl]glycine%%L-ornithine%%IODO-PHENYLALANINE", "ligand_formula": "C9 H10 N2 O4%%C5 H12 N2 O2%%C9 H10 I N O2", "ligand_id": "EZY%%ORN%%PHI", "r_value_free": "0.255", "protein_name": "Amyloid-beta", "gene_names": "", "global_stoichiometry": "Homo 20-mer - A20 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: ALVFFAEDAAIIXLAV", "pdb_classification": "NEUROPEPTIDE", "reference": "J Am Chem Soc. 2018 May 2;140(17):5842-5852.", "length": "16", "entry": "S-0525"}