{"resolution": "2.08", "ligand_mw": "179.22%%132.16%%179.22%%132.16%%179.22%%132.16%%179.22%%132.16%%179.22%%132.16%%179.22%%132.16", "secondary_structure": "AKVFFAADAAIIGLMV#CBEEEEECCCEEEEEC&AKVFFAADAAIIGLMV#CCEEEEECCCEEEEEC&AKVFFAADAAIIGLMV#CBEEEEECCCCEEEEC&AKVFFAADAAIIGLMV#CCEEEEECCCCEEEEC&AKVFFAADAAIIGLMV#CCEEEEECCCCEEEEC&AKVFFAADAAIIGLMV#CCEEECCCCCCCEEEC", "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/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/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/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/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/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", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "", "remarks": "X-ray crystallographic structure of a beta-hairpin peptide mimic. (ORN)KLV(MEA)FAE(ORN)AIIGLMV", "description": "[ABeta oligomer] The peptide assembles to form a hexamer in the crystal state and that the hexamer is composed of dimers and trimers. Lactate dehydrogenase release assays show that the oligomers formed by the ABeta 16-36 Beta-hairpin peptide are toxic toward neuronally derived SH-SY5Y cells. ", "type": "Peptide", "ligand_smiles": "CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN", "chain_id": "A%%A%%B%%B%%C%%C%%D%%D%%E%%E%%F%%F", "species": "Homo sapiens", "keyword": "A-beta 17_36 peptide: ORN-LYS-VAL-PHE-MEA-ALA-ALA-ASP-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL", "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;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;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;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;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;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", "pmid": "29028351", "mutation_s_field": "No", "author": "Kreutzer, A.G., Spencer, R.K., McKnelly, K.J., Yoo, S., Hamza, I.L., Salveson, P.J., Nowick, J.S.", "pdb_id": "5W4J", "amyloid_non_amyloid": "Amyloid", "inchi_key": "SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N", "ligand_name": "N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine", "ligand_formula": "C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2", "ligand_id": "MEA%%ORN%%MEA%%ORN%%MEA%%ORN%%MEA%%ORN%%MEA%%ORN%%MEA%%ORN", "r_value_free": "0.243", "protein_name": "Amyloid-beta", "gene_names": "", "global_stoichiometry": "Homo 4-mer - A4 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: AKVFFAADAAIIGLMV; chain-ID B: AKVFFAADAAIIGLMV; chain-ID C: AKVFFAADAAIIGLMV; chain-ID D: AKVFFAADAAIIGLMV; chain-ID E: AKVFFAADAAIIGLMV; chain-ID F: AKVFFAADAAIIGLMV", "pdb_classification": "DE NOVO PROTEIN", "reference": "Biochemistry. 2017 Nov 14;56(45):6061-6071.", "length": "16", "entry": "S-0482"}