{"reference": "Org Lett. 2017 Jul 7;19(13):3462-3465.", "alternative_name": "", "entry": "S-0473", "gene_names": "", "remarks": "Crystal structure of macrocycles containing Abeta 15-21 (QKLV(PHI)FA) and Abeta 30-36 (AII(SAR)L(ORN)V)", "secondary_structure": "AQKLVFFAAAIIGLMV#CCEEEEECCCEEEEEC", "chain_id": "A%%A%%A%%A%%A", "inchi": "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3%%InChI=1S/Na/q+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/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%%InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)", "amyloid_non_amyloid": "Amyloid", "pmid": "28683555", "ligand_smiles": "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%CNCC(=O)O", "keyword": "ORN-GLN-LYS-LEU-VAL-PHI-PHE-ALA-ORN-ALA-ILE-ILE-SAR-LEU-MET-VAL", "peptide_protein_sequence": "chain-ID A: AQKLVFFAAAIIGLMV", "uniprot_ac": "", "protein_name": "Amyloid-beta", "r_value_free": "0.244", "mutation_s_field": "No", "ligand_mw": "189.1%%22.99%%132.16%%291.09%%89.09", "pdb_id": "5V64", "inchi_key": "KRKNYBCHXYNGOX-UHFFFAOYSA-K%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "type": "Peptide", "author": "Salveson, P.J., Spencer, R.K., Kreutzer, A.G., Nowick, J.S.", "species": "synthetic construct", "ligand_id": "FLC%%nan%%ORN%%PHI%%SAR", "method": "X-RAY DIFFRACTION", "ligand_name": "CITRATE ANION%%SODIUM ION%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE", "global_stoichiometry": "", "resolution": "2.02", "ligand_formula": "C6 H5 O7 -3%%Na 1%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2", "length": "16", "ligstr": "FLC:A:C6 H5 O7 -3:189.1:CITRATE ANION:C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O:InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3:KRKNYBCHXYNGOX-UHFFFAOYSA-K;nan:A:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-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;SAR:A:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "description": "The effect of shifting the residue pairing of the Beta-hairpins on the structures of the oligomers that form is explored through X-ray crystallography. Three residue pairings were investigated using constrained macrocyclic Beta-hairpins in which ABeta 30-36 is juxtaposed with ABeta 17-23 , ABeta 16-22 , and ABeta 15-21 . The ABeta 16-22 -ABeta 30-36 pairing forms a compact ball-shaped dodecamer composed of fused triangular trimers. This dodecamer may help explain the structures of the trimers and dodecamers formed by full-length ABeta."}