{"global_stoichiometry": "Homo 24-mer - A24", "ligstr": "CL:A:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;IOD:A:I -1:126.9:IODIDE ION:[I-]:InChI=1S/HI/h1H/p-1:XMBWDFGMSWQBCA-UHFFFAOYSA-M;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;CL:B:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;IOD:B:I -1:126.9:IODIDE ION:[I-]:InChI=1S/HI/h1H/p-1:XMBWDFGMSWQBCA-UHFFFAOYSA-M;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", "uniprot_ac": "", "inchi": "InChI=1S/ClH/h1H/p-1%%InChI=1S/HI/h1H/p-1%%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/ClH/h1H/p-1%%InChI=1S/HI/h1H/p-1%%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", "reference": "Biochemistry. 2017 Nov 14;56(45):6061-6071.", "author": "Kreutzer, A.G., Spencer, R.K., McKnelly, K.J., Yoo, S., Hamza, I.L., Salveson, P.J., Nowick, J.S.", "type": "Peptide", "ligand_id": "CL%%IOD%%MEA%%ORN%%CL%%IOD%%MEA%%ORN%%MEA%%ORN", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "A-beta 17_36: ORN-LYS-LEU-VAL-MEA-PHE-ALA-GLU-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL", "gene_names": "", "chain_id": "A%%A%%A%%A%%B%%B%%B%%B%%C%%C", "ligand_mw": "35.45%%126.9%%179.22%%132.16%%35.45%%126.9%%179.22%%132.16%%179.22%%132.16", "inchi_key": "VEXZGXHMUGYJMC-UHFFFAOYSA-M%%XMBWDFGMSWQBCA-UHFFFAOYSA-M%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%XMBWDFGMSWQBCA-UHFFFAOYSA-M%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%SCIFESDRCALIIM-VIFPVBQESA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N", "secondary_structure": "AKLVFFAEAAIIGLMV#CEEEEEECCCEEEEEC&AKLVFFAEAAIIGLMV#CBEEEEECCCEEEEEC&AKLVFFAEAAIIGLMV#CBEEEEECCCEEEEEC", "amyloid_non_amyloid": "Amyloid", "length": "16", "remarks": "X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta 16-36. Rigaku data set. (ORN)KLV(MEA)FAE(ORN)AIIGLMV", "protein_name": "Amyloid-beta", "peptide_protein_sequence": "chain-ID A: AKLVFFAEAAIIGLMV; chain-ID B: AKLVFFAEAAIIGLMV; chain-ID C: AKLVFFAEAAIIGLMV", "ligand_name": "CHLORIDE ION%%IODIDE ION%%N-METHYLPHENYLALANINE%%L-ornithine%%CHLORIDE ION%%IODIDE ION%%N-METHYLPHENYLALANINE%%L-ornithine%%N-METHYLPHENYLALANINE%%L-ornithine", "ligand_smiles": "[Cl-]%%[I-]%%CN[C@@H](Cc1ccccc1)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%[Cl-]%%[I-]%%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", "pdb_id": "5W4I", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "mutation_s_field": "No", "ligand_formula": "Cl -1%%I -1%%C10 H13 N O2%%C5 H12 N2 O2%%Cl -1%%I -1%%C10 H13 N O2%%C5 H12 N2 O2%%C10 H13 N O2%%C5 H12 N2 O2", "r_value_free": "0.247", "alternative_name": "", "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. ", "resolution": "2.03", "pmid": "29028351", "entry": "S-0481"}