{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "3.4.24.27", "description": "The interaction of the amyloid-Beta peptide (ABeta) with thermolysin (TLN) was investigated by X-ray crystallography. Structural models of the complexes of TLN with several ABeta fragments show that, despite the numerous possible cleavage sites of the ABeta sequence, the C-terminal product of Ala30-Ile31 cleavage does not dissociate, thus inhibiting the enzyme. The high similarity between the TLN structural motif and neprilysin (NEP), the most extensively studied peptidase associated with ABeta clearance, suggests that NEP should be more efficient against ABeta polymorphs where Ala30-Ile31 is inaccessible.", "ligstr": "CA:A:Ca 2:40.08:CALCIUM ION:[Ca+2]:InChI=1S/Ca/q+2:BHPQYMZQTOCNFJ-UHFFFAOYSA-N;DMS:A:C2 H6 O S:78.13:DIMETHYL SULFOXIDE:CS(=O)C:InChI=1S/C2H6OS/c1-4(2)3/h1-2H3:IAZDPXIOMUYVGZ-UHFFFAOYSA-N;ZN:A:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N", "pmid": "30403288", "remarks": "Alzheimer's Amyloid-Beta Peptide Fragment 1-40 in Complex with Thermolysin", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/Ca/q+2%%InChI=1S/C2H6OS/c1-4(2)3/h1-2H3%%InChI=1S/Zn/q+2", "resolution": "1.39", "species": "", "secondary_structure": "ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK#CCCEEEEEEEECTTSCEEEEEEEESSSEESEETTSTTCEEEEECTTSCCSSCEECEESSSEECSGGGHHHHHHHHHHHHHHHHHHHHHCCCTTTSSCCCEEEEEEESSSCCCEEECSSSEEEECCCSSSBSCGGGCHHHHHHHHHHHHHHHTTCCCSSHHHHHHHHHHHHHHHHHHHHHHTSSCCSEESTTTBCTTSTTCCSEESSCGGGGTCCSSGGGCCCSSHHHHHTTTTHHHHHHHHHHHHHCEEETTEEECCCCHHHHHHHHHHHHHHTCCTTCCHHHHHHHHHHHHHHHHCTTSHHHHHHHHHHHHTTCC&IIG#CCC", "chain_id": "A%%A%%A", "gene_names": "npr & APP, A4, AD1", "r_value_free": "0.19899999", "pdb_id": "5ONR", "reference": "FEBS Lett. 2019 Jan;593(1):128-137.", "keyword": "", "protein_name": "Amyloid-beta", "ligand_formula": "Ca 2%%C2 H6 O S%%Zn 2", "peptide_protein_sequence": "chain-ID A: ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK; chain-ID B: IIG", "entry": "S-0461", "length": "316 ,  3", "uniprot_ac": "", "author": "Leite, J.P., Gales, L.", "ligand_smiles": "[Ca+2]%%CS(=O)C%%[Zn+2]", "ligand_mw": "40.08%%78.13%%65.41", "alternative_name": "Thermostable neutral proteinase & ABPP, APPI, Alzheimer disease amyloid protein, Amyloid precursor protein, Amyloid-beta precursor protein, Cerebral vascular amyloid peptide, PreA4, Protease nexin-II", "ligand_name": "CALCIUM ION%%DIMETHYL SULFOXIDE%%ZINC ION", "pdb_classification": "HYDROLASE", "global_stoichiometry": "Monomer - A", "inchi_key": "BHPQYMZQTOCNFJ-UHFFFAOYSA-N%%IAZDPXIOMUYVGZ-UHFFFAOYSA-N%%PTFCDOFLOPIGGS-UHFFFAOYSA-N", "ligand_id": "CA%%DMS%%ZN"}