{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "A peptide derived from ABeta17-36 crystallizes to form trimers that further associate to form higher-order oligomers. The trimers consist of three highly twisted Beta-hairpins in a triangular arrangement. Two trimers associate face-to-face in the crystal lattice to form a hexamer; four trimers in a tetrahedral arrangement about a central cavity form a dodecamer. These structures provide a working model for the structures of oligomers associated with neurodegeneration in Alzheimer's disease.", "ligstr": "CL:A:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;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;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;nan:B:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-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;SAR:B: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;CL:C:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;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;SAR:C: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;CL:D:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;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;SAR:D: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;CL:E:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;ORN:E: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;SAR:E: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;ORN:F: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;SAR:F: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;CL:G:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;ORN:G: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;SAR:G: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;CL:H:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;ORN:H: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;SAR:H: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;ORN:I: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;SAR:I: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;CL:J:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;ORN:J: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;SAR:J: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;ORN:K: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;SAR:K: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;ORN:L: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;SAR:L: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;nan:M:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-N;ORN:M: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;SAR:M: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;ORN:N: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;SAR:N: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;ORN:O: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;SAR:O: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;ORN:P: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;SAR:P: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", "pmid": "24669800", "remarks": "Crystal structure of macrocycles containing Abeta 17-23 (LVFFAED) and Abeta 30-36 (AII(SAR)L(ORN)V)", "amyloid_non_amyloid": "Non-amyloid", "type": "Fibril", "inchi": "InChI=1S/ClH/h1H/p-1%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%InChI=1S/ClH/h1H/p-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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)%%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/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)", "resolution": "1.7", "species": "synthetic construct", "secondary_structure": "ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLAV#CCEEEEECCCEEEEEC", "chain_id": "A%%A%%A%%A%%B%%B%%B%%C%%C%%C%%D%%D%%D%%E%%E%%E%%F%%F%%G%%G%%G%%H%%H%%H%%I%%I%%J%%J%%J%%K%%K%%L%%L%%M%%M%%M%%N%%N%%O%%O%%P%%P", "gene_names": "", "r_value_free": "0.226", "pdb_id": "4NTR", "reference": "J Am Chem Soc. 2014 Apr 16;136(15):5595-8.", "keyword": "Cyclic hexadecapeptide (ORN)LVFFAED(ORN)AII(SAR)L(ORN)V", "protein_name": "Amyloid-Beta", "ligand_formula": "Cl -1%%Na 1%%C5 H12 N2 O2%%C3 H7 N O2%%Na 1%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%Cl -1%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%Na 1%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2%%C5 H12 N2 O2%%C3 H7 N O2", "peptide_protein_sequence": "chain-ID A: ALVFFAEDAAIIGLAV; chain-ID B: ALVFFAEDAAIIGLAV; chain-ID C: ALVFFAEDAAIIGLAV; chain-ID D: ALVFFAEDAAIIGLAV; chain-ID E: ALVFFAEDAAIIGLAV; chain-ID F: ALVFFAEDAAIIGLAV; chain-ID G: ALVFFAEDAAIIGLAV; chain-ID H: ALVFFAEDAAIIGLAV; chain-ID I: ALVFFAEDAAIIGLAV; chain-ID J: ALVFFAEDAAIIGLAV; chain-ID K: ALVFFAEDAAIIGLAV; chain-ID L: ALVFFAEDAAIIGLAV; chain-ID M: ALVFFAEDAAIIGLAV; chain-ID N: ALVFFAEDAAIIGLAV; chain-ID O: ALVFFAEDAAIIGLAV; chain-ID P: ALVFFAEDAAIIGLAV", "entry": "S-0351", "length": "16", "uniprot_ac": "", "author": "Spencer, R.K., Li, H., Nowick, J.S.", "ligand_smiles": "[Cl-]%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Cl-]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O%%C(C[C@@H](C(=O)O)N)CN%%CNCC(=O)O", "ligand_mw": "35.45%%22.99%%132.16%%89.09%%22.99%%132.16%%89.09%%35.45%%132.16%%89.09%%35.45%%132.16%%89.09%%35.45%%132.16%%89.09%%132.16%%89.09%%35.45%%132.16%%89.09%%35.45%%132.16%%89.09%%132.16%%89.09%%35.45%%132.16%%89.09%%132.16%%89.09%%132.16%%89.09%%22.99%%132.16%%89.09%%132.16%%89.09%%132.16%%89.09%%132.16%%89.09", "alternative_name": "", "ligand_name": "CHLORIDE ION%%SODIUM ION%%L-ornithine%%SARCOSINE%%SODIUM ION%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%CHLORIDE ION%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%SODIUM ION%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE%%L-ornithine%%SARCOSINE", "pdb_classification": "de novo protein", "global_stoichiometry": "Homo 16-mer - A16 ", "inchi_key": "VEXZGXHMUGYJMC-UHFFFAOYSA-M%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "ligand_id": "CL%%nan%%ORN%%SAR%%nan%%ORN%%SAR%%CL%%ORN%%SAR%%CL%%ORN%%SAR%%CL%%ORN%%SAR%%ORN%%SAR%%CL%%ORN%%SAR%%CL%%ORN%%SAR%%ORN%%SAR%%CL%%ORN%%SAR%%ORN%%SAR%%ORN%%SAR%%nan%%ORN%%SAR%%ORN%%SAR%%ORN%%SAR%%ORN%%SAR"}