{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "The C4 single-chain Fv antibody (scFv) binds to the first 17 residues of huntingtin [HTT(1-17)] and generates substantial protection against multiple phenotypic pathologies in situ and in vivo. They show that C4 scFv inhibits amyloid formation by exon1 fragments of huntingtin in vitro and elucidate the structural basis for this inhibition and protection by determining the crystal structure of the complex of C4 scFv and HTT(1-17). The peptide binds with residues 3-11 forming an amphipathic helix that makes contact with the antibody fragment in such a way that the hydrophobic face of this helix is shielded from the solvent. Residues 12-17 of the peptide are in an extended conformation and interact with the same region of another C4 scFv:HTT(1-17) complex in the asymmetric unit, resulting in a Beta-sheet interface within a dimeric C4 scFv:HTT(1-17) complex.", "ligstr": "SO4:B:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;SO4:C:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;SO4:D:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L", "pmid": "25861763", "remarks": "Crystal structure of scFvC4 in complex with the first 17 AA of huntingtin", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "resolution": "2.5", "species": "", "secondary_structure": "QVQLQESGGGLVQPGGSLRLSCAASGFTFSSYSMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDRYFDLWGRGTLVTVSSGGGSGGGSGGG#CCEEEEECCEEECTTCCEEEEEEEESSCGGGSCEEEEEECTTSCEEEEEEECTTSCCEEECTTTBTTEEEEEETTTTEEEEEECSCCGGGCEEEEEEETTTTCCBBCCEEEEECSSCCCCCCCCCC&SQSALTQPASVSGSPGQSITISCTGTSSDIGAYNYVSWYQQYPGKAPKLLIYDVSNRPSGISNRFSGSKSGDTASLTISGLQAEDEADYYCSSFANSGPLFGGGTKVTVLGHHHHHH#CCCSBBCCSEEEECTTCCEEEEEECCTTTTTTCSCCEEEEECTTSCCEEEEBTTTBCCTTSCTTEEEEEETTEEEEEECSCCGGGCSEEEEEECCTTSCEEBCCEEEEECCCCCCCC&QVQLQESGGGLVQPGGSLRLSCAASGFTFSSYSMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDRYFDLWGRGTLVTVSSGGGSGGGSGGG#CCEEEEECCEEECTTCCEEEEEEEESSCGGGSCEEEEEECTTSCEEEEEEECTTSCCEEECTTTBTTEEEEEETTTTEEEEEECSCCGGGCEEEEEEETTTTCCBBCCEEEEECCSCCCCCCCCCC&SQSALTQPASVSGSPGQSITISCTGTSSDIGAYNYVSWYQQYPGKAPKLLIYDVSNRPSGISNRFSGSKSGDTASLTISGLQAEDEADYYCSSFANSGPLFGGGTKVTVLGHHHHHH#CCCSBBCCSEEEECTTCCEEEEEECCTTTTTTCSCCEEEEECTTSCCEEEEBTTTBCCTTSCTTEEEEEETTEEEEEECSCCGGGCSEEEEEECCTTCCEEBCCEEEEECCCCCCCC&MATLEKLMKAFESLKSF#CCCHHHHHHHTCEEECC&MATLEKLMKAFESLKSF#CCCHHHHHHHTCEEECC", "chain_id": "B%%C%%D", "gene_names": "HTT, HD, IT15", "r_value_free": "0.226", "pdb_id": "4RAV", "reference": "J Mol Biol. 2015 Jun 19;427(12):2166-78.", "keyword": "", "protein_name": "Huntingtin", "ligand_formula": "O4 S -2%%O4 S -2%%O4 S -2", "peptide_protein_sequence": "chain-ID A: QVQLQESGGGLVQPGGSLRLSCAASGFTFSSYSMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDRYFDLWGRGTLVTVSSGGGSGGGSGGG; chain-ID B: SQSALTQPASVSGSPGQSITISCTGTSSDIGAYNYVSWYQQYPGKAPKLLIYDVSNRPSGISNRFSGSKSGDTASLTISGLQAEDEADYYCSSFANSGPLFGGGTKVTVLGHHHHHH; chain-ID C: QVQLQESGGGLVQPGGSLRLSCAASGFTFSSYSMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDRYFDLWGRGTLVTVSSGGGSGGGSGGG; chain-ID D: SQSALTQPASVSGSPGQSITISCTGTSSDIGAYNYVSWYQQYPGKAPKLLIYDVSNRPSGISNRFSGSKSGDTASLTISGLQAEDEADYYCSSFANSGPLFGGGTKVTVLGHHHHHH; chain-ID E: MATLEKLMKAFESLKSF; chain-ID F: MATLEKLMKAFESLKSF", "entry": "S-0384", "length": "126 ,  117 ,  126 ,  117 ,  17 ,  17", "uniprot_ac": "", "author": "De Genst, E., Chirgadze, D.Y., Klein, F.A., Butler, D.C., Matak-Vinkovic, D., Trottier, Y., Huston, J.S., Messer, A., Dobson, C.M.", "ligand_smiles": "[O-]S(=O)(=O)[O-]%%[O-]S(=O)(=O)[O-]%%[O-]S(=O)(=O)[O-]", "ligand_mw": "96.06%%96.06%%96.06", "alternative_name": "Huntington disease protein", "ligand_name": "SULFATE ION%%SULFATE ION%%SULFATE ION", "pdb_classification": "IMMUNE SYSTEM/Apoptosis", "global_stoichiometry": "Homo 4-mer -A4", "inchi_key": "QAOWNCQODCNURD-UHFFFAOYSA-L%%QAOWNCQODCNURD-UHFFFAOYSA-L%%QAOWNCQODCNURD-UHFFFAOYSA-L", "ligand_id": "SO4%%SO4%%SO4"}