{"resolution": "1.7", "ligand_mw": "194.03%%194.03%%118.17%%194.03%%194.03", "secondary_structure": "KXKVLGDVIEV#CEEEEEEEEEC&KXKVLGDVIEV#CEEEEEEEEEC&KXKVLGDVIEV#CEEEEEEEEEC&KXKVLGDVIEV#CEEEEEEEEEC", "inchi": "InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1%%InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P02511", "remarks": "Bromoderivative-2 of amyloid-related segment of alphaB-crystallin residues 90-100", "description": "They identify a segment of the amyloid-forming protein AlphaB crystallin, which forms an oligomeric complex exhibiting properties of other amyloid oligomers: Beta-sheet-rich structure, cytotoxicity, and recognition by an oligomer-specific antibody. The x-ray-derived atomic structure of the oligomer reveals a cylindrical barrel, formed from six antiparallel protein strands, that was termed cylindrin. ", "type": "Fibril", "ligand_smiles": "C=C(C[C@@H](C(=O)O)N)Br%%C=C(C[C@@H](C(=O)O)N)Br%%C[C@@H](CC(C)(C)O)O%%C=C(C[C@@H](C(=O)O)N)Br%%C=C(C[C@@H](C(=O)O)N)Br", "chain_id": "A%%B%%B%%C%%D", "species": "Homo sapiens", "keyword": "Alpha-crystallin B chain", "ligstr": "A8E:A:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-N;A8E:B:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-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;A8E:C:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-N;A8E:D:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-N", "pmid": "22403391", "mutation_s_field": "K11V-Br2", "author": "Laganowsky, A., Liu, C., Sawaya, M.R., Whitelegge, J.P., Park, J., Zhao, M., Pensalfini, A., Soriaga, A.B., Landau, M., Teng, P.K., Cascio, D., Glabe, C., Eisenberg, D.", "pdb_id": "3SGM", "amyloid_non_amyloid": "Amyloid", "inchi_key": "YTCSGBSYHNQHFD-BYPYZUCNSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N%%SVTBMSDMJJWYQN-YFKPBYRVSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N", "ligand_name": "(2S)-2-amino-4-bromopent-4-enoic acid%%(2S)-2-amino-4-bromopent-4-enoic acid%%(4S)-2-METHYL-2,4-PENTANEDIOL%%(2S)-2-amino-4-bromopent-4-enoic acid%%(2S)-2-amino-4-bromopent-4-enoic acid", "ligand_formula": "C5 H8 Br N O2%%C5 H8 Br N O2%%C6 H14 O2%%C5 H8 Br N O2%%C5 H8 Br N O2", "ligand_id": "A8E%%A8E%%MPD%%A8E%%A8E", "r_value_free": "0.24", "protein_name": "Alpha-crystallin B chain", "gene_names": "", "global_stoichiometry": "Homo 6-mer - A6 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: KXKVLGDVIEV; chain-ID B: KXKVLGDVIEV; chain-ID C: KXKVLGDVIEV; chain-ID D: KXKVLGDVIEV", "pdb_classification": "PROTEIN FIBRIL", "reference": "Science. 2012 Mar 9;335(6073):1228-31.", "length": "11", "entry": "S-0297"}