{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "Bapineuzumab (humanized 3D6), a neo-epitope specific antibody recognizing amyloid-Beta1-5 with strong preference for an exposed Asp residue at the N-terminus of the peptide.", "ligstr": "CL:H:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;IMD:H:C3 H5 N2 1:69.08:IMIDAZOLE:c1c[nH+]c[nH]1:InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1:RAXXELZNTBOGNW-UHFFFAOYSA-O;ZN:H:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N;CL:L:Cl -1:35.45:CHLORIDE ION:[Cl-]:InChI=1S/ClH/h1H/p-1:VEXZGXHMUGYJMC-UHFFFAOYSA-M;IMD:L:C3 H5 N2 1:69.08:IMIDAZOLE:c1c[nH+]c[nH]1:InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1:RAXXELZNTBOGNW-UHFFFAOYSA-O;ZN:L:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N", "pmid": "25024748", "remarks": "Fab fragment of 3D6 in complex with amyloid beta 1-40", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/ClH/h1H/p-1%%InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1%%InChI=1S/Zn/q+2%%InChI=1S/ClH/h1H/p-1%%InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1%%InChI=1S/Zn/q+2", "resolution": "2.2", "species": "", "secondary_structure": "EVKLVESGGGLVKPGASLKLSCAASGFTFSNYGMSWVRQNSDKRLEWVASIRSGGGRTYYSDNVKGRFTISRENAKNTLYLQMSSLKSEDTALYYCVRYDHYSGSSDYWGQGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCG#CCEEEEECCEEECTTCCEEEEEEEESSCGGGSEEEEEEECTTCCEEEEEEECTTSCCEEECTTTTTTEEEEEEGGGTEEEEEECSCCGGGCEEEEEEEECCCCCSEEEECCCEEEEECSSCCBCCEEEEECCCCCCCCCCEEEEEEEEEEEBSSCCEEEEGGGTBCTTEEECCCEESSSCEEEEEEEEEEGGGTTTSCCEEEEEEGGGTEEEEEECCCCCCC&YVVMTQTPLTLSVTIGQPASISCKSSQSLLDSDGKTYLNWLLQRPGQSPKRLIYLVSKLDSGVPDRFTGSGSGTDFTLKISRIEAEDLGLYYCWQGTHFPRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC#CCCEEEECSEEEEETTSCEEEEEEESSCCBCTTSCBCEEEEEECTTSCCEEEEETTTEECTTCCTTEEEEEETTEEEEEESSCCGGGCEEEEEEECSSSSCEECCCEEEEEECCCBCCEEEEECCCHHHHHTTEEEEEEEEEEEBSSCCEEEEEETTEEECTTEEEEECCCCTTTSCEEEEEEEEEEHHHHTTCCEEEEEEECCCCCCCEEEEEECCCC&DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVV#CGGGCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "chain_id": "H%%H%%H%%L%%L%%L", "gene_names": "APP, A4, AD1", "r_value_free": "0.22699999", "pdb_id": "4ONG", "reference": "Alzheimers Res Ther. 2014 Jun 2;6(3):31.", "keyword": "", "protein_name": "Amyloid-Beta", "ligand_formula": "Cl -1%%C3 H5 N2 1%%Zn 2%%Cl -1%%C3 H5 N2 1%%Zn 2", "peptide_protein_sequence": "chain-ID H: EVKLVESGGGLVKPGASLKLSCAASGFTFSNYGMSWVRQNSDKRLEWVASIRSGGGRTYYSDNVKGRFTISRENAKNTLYLQMSSLKSEDTALYYCVRYDHYSGSSDYWGQGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCG; chain-ID L: YVVMTQTPLTLSVTIGQPASISCKSSQSLLDSDGKTYLNWLLQRPGQSPKRLIYLVSKLDSGVPDRFTGSGSGTDFTLKISRIEAEDLGLYYCWQGTHFPRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC; chain-ID P: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVV", "entry": "S-0364", "length": "222 ,  219 ,  40", "uniprot_ac": "", "author": "Feinberg, H., Saldanha, J.W., Diep, L., Goel, A., Widom, A., Veldman, G.M., Weis, W.I., Schenk, D., Basi, G.S.", "ligand_smiles": "[Cl-]%%c1c[nH+]c[nH]1%%[Zn+2]%%[Cl-]%%c1c[nH+]c[nH]1%%[Zn+2]", "ligand_mw": "35.45%%69.08%%65.41%%35.45%%69.08%%65.41", "alternative_name": "ABPP, APPI, Alzheimer disease amyloid protein, Amyloid precursor protein, Amyloid-beta precursor protein, Cerebral vascular amyloid peptide, PreA4, Protease nexin-II", "ligand_name": "CHLORIDE ION%%IMIDAZOLE%%ZINC ION%%CHLORIDE ION%%IMIDAZOLE%%ZINC ION", "pdb_classification": "IMMUNE SYSTEM", "global_stoichiometry": "Hetero 2-mer - AB ", "inchi_key": "VEXZGXHMUGYJMC-UHFFFAOYSA-M%%RAXXELZNTBOGNW-UHFFFAOYSA-O%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%VEXZGXHMUGYJMC-UHFFFAOYSA-M%%RAXXELZNTBOGNW-UHFFFAOYSA-O%%PTFCDOFLOPIGGS-UHFFFAOYSA-N", "ligand_id": "CL%%IMD%%ZN%%CL%%IMD%%ZN"}