{"resolution": "1.8", "ligand_mw": "194.03%%175.19%%253.21%%132.16%%194.03%%175.19%%35.45%%253.21%%132.16%%194.03%%175.19%%253.21%%132.16%%194.03%%175.19%%253.21%%132.16", "secondary_structure": "ARLANFLVAIKXKX#CCCCEEECCCCCCC&ARLANFLVAIKXKX#CCCCEEECCCCCCC&ARLANFLVAIKXKX#CCCCEEECCCCCCC&ARLANFLVAIKXKX#CCCCEEECCCCCCC", "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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/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/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1%%InChI=1S/ClH/h1H/p-1%%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/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/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/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/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/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": "Crystal structure of (Cit)LANFLV heptapeptide segment from islet amyloid polypeptide (IAPP) incorporated into a macrocyclic beta-sheet template", "description": "Peptides derived from residues 11-17 of IAPP that assemble to form tetramers. Incorporation of residues 11-17 of IAPP (RLANFLV) into a macrocyclic Beta-sheet peptide results in a monomeric peptide that does not self-assemble to form oligomers. The tetramers consist of hydrogen-bonded dimers that sandwich together through hydrophobic interactions. The tetramers share several features with structures reported for IAPP fibrils and demonstrate the importance of hydrogen bonding and hydrophobic interactions in the oligomerization of IAPP-derived peptides.", "type": "Fibril", "ligand_smiles": "C=C(C[C@@H](C(=O)O)N)Br%%C(C[C@@H](C(=O)O)N)CNC(=O)N%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%C=C(C[C@@H](C(=O)O)N)Br%%C(C[C@@H](C(=O)O)N)CNC(=O)N%%[Cl-]%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%C=C(C[C@@H](C(=O)O)N)Br%%C(C[C@@H](C(=O)O)N)CNC(=O)N%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C(C[C@@H](C(=O)O)N)CN%%C=C(C[C@@H](C(=O)O)N)Br%%C(C[C@@H](C(=O)O)N)CNC(=O)N%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%C(C[C@@H](C(=O)O)N)CN", "chain_id": "A%%A%%A%%A%%B%%B%%B%%B%%B%%C%%C%%C%%C%%D%%D%%D%%D", "species": "Homo sapiens", "keyword": "ORN-CIR-LEU-ALA-ASN-PHE-LEU-VAL-ORN-ILE-LYS-HAO-LYS-A8E", "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;CIR:A:C6 H13 N3 O3:175.19:CITRULLINE:C(C[C@@H](C(=O)O)N)CNC(=O)N:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1:RHGKLRLOHDJJDR-BYPYZUCNSA-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;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;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;CIR:B:C6 H13 N3 O3:175.19:CITRULLINE:C(C[C@@H](C(=O)O)N)CNC(=O)N:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1:RHGKLRLOHDJJDR-BYPYZUCNSA-N;CL:B:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;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;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;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;CIR:C:C6 H13 N3 O3:175.19:CITRULLINE:C(C[C@@H](C(=O)O)N)CNC(=O)N:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1:RHGKLRLOHDJJDR-BYPYZUCNSA-N;HAO:C: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;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;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;CIR:D:C6 H13 N3 O3:175.19:CITRULLINE:C(C[C@@H](C(=O)O)N)CNC(=O)N:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1:RHGKLRLOHDJJDR-BYPYZUCNSA-N;HAO:D: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;ORN:D: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": "28661686", "mutation_s_field": "No", "author": "Wang, Y., Kreutzer, A.G., Truex, N.L., Nowick, J.S.", "pdb_id": "5UHR", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "YTCSGBSYHNQHFD-BYPYZUCNSA-N%%RHGKLRLOHDJJDR-BYPYZUCNSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N%%RHGKLRLOHDJJDR-BYPYZUCNSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N%%RHGKLRLOHDJJDR-BYPYZUCNSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N%%RHGKLRLOHDJJDR-BYPYZUCNSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N", "ligand_name": "(2S)-2-amino-4-bromopent-4-enoic acid%%CITRULLINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%L-ornithine%%(2S)-2-amino-4-bromopent-4-enoic acid%%CITRULLINE%%CHLORIDE ION%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%L-ornithine%%(2S)-2-amino-4-bromopent-4-enoic acid%%CITRULLINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%L-ornithine%%(2S)-2-amino-4-bromopent-4-enoic acid%%CITRULLINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%L-ornithine", "ligand_formula": "C5 H8 Br N O2%%C6 H13 N3 O3%%C10 H11 N3 O5%%C5 H12 N2 O2%%C5 H8 Br N O2%%C6 H13 N3 O3%%Cl -1%%C10 H11 N3 O5%%C5 H12 N2 O2%%C5 H8 Br N O2%%C6 H13 N3 O3%%C10 H11 N3 O5%%C5 H12 N2 O2%%C5 H8 Br N O2%%C6 H13 N3 O3%%C10 H11 N3 O5%%C5 H12 N2 O2", "ligand_id": "A8E%%CIR%%HAO%%ORN%%A8E%%CIR%%CL%%HAO%%ORN%%A8E%%CIR%%HAO%%ORN%%A8E%%CIR%%HAO%%ORN", "r_value_free": "0.264", "protein_name": "Islet amyloid polypeptide (IAPP)", "gene_names": "", "global_stoichiometry": "Homo 4-mer - A4 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: ARLANFLVAIKXKX; chain-ID B: ARLANFLVAIKXKX; chain-ID C: ARLANFLVAIKXKX; chain-ID D: ARLANFLVAIKXKX", "pdb_classification": "DE NOVO PROTEIN", "reference": "J Org Chem. 2017 Aug 4;82(15):7905-7912.", "length": "14", "entry": "S-0469"}