{"resolution": "1.7", "ligand_mw": "244.09%%253.21%%118.17%%132.16%%244.09%%253.21%%118.17%%132.16", "secondary_structure": "AAIIGLMVAKFXYK#CCCCCCCCCCCCCC&AAIIGLMVAKFXYK#CCCCCCCCCCCCCC", "inchi": "InChI=1S/C9H10BrNO2/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/C9H10BrNO2/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", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "", "remarks": "AIIGLMV segment from Alzheimer's Amyloid-Beta displayed on 54-membered macrocycle scaffold; Amyloid beta-sheet mimics (ABSMs) to antagonize the aggregation of various amyloid proteins, thereby reducing the toxicity of amyloid aggregates", "description": "They introduce a family of robust Beta-sheet macrocycles that can serve as a platform to display a variety of heptapeptide sequences from different amyloid proteins. They have tailored these amyloid Beta-sheet mimics (ABSMs) to antagonize the aggregation of various amyloid proteins, thereby reducing the toxicity of amyloid aggregates. We describe the structures and inhibitory properties of ABSMs containing amyloidogenic peptides from the amyloid-Beta peptide", "type": "Fibril", "ligand_smiles": "c1cc(ccc1C[C@@H](C(=O)O)N)Br%%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)Br%%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", "chain_id": "A%%A%%A%%A%%B%%B%%B%%B", "species": "", "keyword": "Cyclic pseudo-peptide (ORN)AIIGLMV(ORN)KF(HAO)(4BF)K", "ligstr": "4BF:A:C9 H10 Br N O2:244.09:4-BROMO-L-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)Br:InChI=1S/C9H10BrNO2/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:PEMUHKUIQHFMTH-QMMMGPOBSA-N;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;4BF:B:C9 H10 Br N O2:244.09:4-BROMO-L-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)Br:InChI=1S/C9H10BrNO2/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:PEMUHKUIQHFMTH-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", "pmid": "23089868", "mutation_s_field": "No", "author": "Cheng, P.N., Liu, C., Zhao, M., Eisenberg, D., Nowick, J.S.", "pdb_id": "3T4G", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "PEMUHKUIQHFMTH-QMMMGPOBSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%PEMUHKUIQHFMTH-QMMMGPOBSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N", "ligand_name": "4-BROMO-L-PHENYLALANINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%(4S)-2-METHYL-2,4-PENTANEDIOL%%L-ornithine%%4-BROMO-L-PHENYLALANINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%(4S)-2-METHYL-2,4-PENTANEDIOL%%L-ornithine", "ligand_formula": "C9 H10 Br N O2%%C10 H11 N3 O5%%C6 H14 O2%%C5 H12 N2 O2%%C9 H10 Br N O2%%C10 H11 N3 O5%%C6 H14 O2%%C5 H12 N2 O2", "ligand_id": "4BF%%HAO%%MPD%%ORN%%4BF%%HAO%%MPD%%ORN", "r_value_free": "0.27399999", "protein_name": "Amyloid-Beta", "gene_names": "", "global_stoichiometry": "Homo 2-mer - A2 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: AAIIGLMVAKFXYK; chain-ID B: AAIIGLMVAKFXYK", "pdb_classification": "UNKNOWN FUNCTION", "reference": "Nat Chem. 2012 Nov;4(11):927-33.", "length": "14", "entry": "S-0304"}