{"global_stoichiometry": "", "ligstr": "HAO:A:C10 H11 N3 O5:253.21:{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid:COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O:InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17):GRLLMVZTTMERGI-UHFFFAOYSA-N;MPD:A: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: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;HAO:B:C10 H11 N3 O5:253.21:{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid:COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O:InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17):GRLLMVZTTMERGI-UHFFFAOYSA-N;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;PHI:B: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", "uniprot_ac": "", "inchi": "InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)%%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/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/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)%%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/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", "reference": "J Am Chem Soc. 2014 Sep 10;136(36):12682-90.", "author": "Pham, J.D., Spencer, R.K., Chen, K.H., Nowick, J.S.", "type": "Peptide", "ligand_id": "HAO%%MPD%%ORN%%PHI%%HAO%%MPD%%ORN%%PHI", "species": "", "method": "X-RAY DIFFRACTION", "keyword": "macrocyclic beta-sheet peptide incorporating residues amyloid beta 15-23", "gene_names": "", "chain_id": "A%%A%%A%%A%%B%%B%%B%%B", "ligand_mw": "253.21%%118.17%%132.16%%291.09%%253.21%%118.17%%132.16%%291.09", "inchi_key": "GRLLMVZTTMERGI-UHFFFAOYSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PZNQZSRPDOEBMS-QMMMGPOBSA-N", "secondary_structure": "AQKLVFFAEDAQKLVXED#CCEEEEEEECCCEECCCC&AQKLVFFAEDAQKLVXED#CCEEEEEEECCCEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "18", "remarks": "Crystal structure of a macrocyclic beta-sheet peptide containing two beta-strands from amyloid beta residues 15-23; A Fibril-Like Assembly of Oligomers of a Peptide Derived from beta-Amyloid.", "protein_name": "Amyloid-Beta", "peptide_protein_sequence": "chain-ID A: AQKLVFFAEDAQKLVXED; chain-ID B: AQKLVFFAEDAQKLVXED", "ligand_name": "{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%(4S)-2-METHYL-2,4-PENTANEDIOL%%L-ornithine%%IODO-PHENYLALANINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%(4S)-2-METHYL-2,4-PENTANEDIOL%%L-ornithine%%IODO-PHENYLALANINE", "ligand_smiles": "COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C[C@@H](CC(C)(C)O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C[C@@H](CC(C)(C)O)O%%C(C[C@@H](C(=O)O)N)CN%%c1cc(ccc1C[C@@H](C(=O)O)N)I", "pdb_id": "4Q8D", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "mutation_s_field": "No", "ligand_formula": "C10 H11 N3 O5%%C6 H14 O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C10 H11 N3 O5%%C6 H14 O2%%C5 H12 N2 O2%%C9 H10 I N O2", "r_value_free": "0.22", "alternative_name": "", "description": "A macrocyclic Beta-sheet peptide containing two nonapeptide segments based on ABeta(15-23) (QKLVFFAED) forms fibril-like assemblies of oligomers in the solid state. The X-ray crystallographic structure of macrocyclic Beta-sheet peptide 3 was determined at 1.75 A resolution. The macrocycle forms hydrogen-bonded dimers, which further assemble along the fibril axis in a fashion resembling a herringbone pattern. The extended Beta-sheet comprising the dimers is laminated against a second layer of dimers through hydrophobic interactions to form a fibril-like assembly that runs the length of the crystal lattice. The second layer is offset by one monomer subunit, so that the fibril-like assembly is composed of partially overlapping dimers, rather than discrete tetramers. In aqueous solution, macrocyclic Beta-sheet 3 and homologues 4 and 5 form discrete tetramers, rather than extended fibril-like assemblies.", "resolution": "1.75", "pmid": "25068693", "entry": "S-0373"}