{"global_stoichiometry": "Monomer - A", "ligstr": "CA:A:Ca 2:40.08:CALCIUM ION:[Ca+2]:InChI=1S/Ca/q+2:BHPQYMZQTOCNFJ-UHFFFAOYSA-N;CD:A:Cd 2:112.41:CADMIUM ION:[Cd+2]:InChI=1S/Cd/q+2:WLZRMCYVCSSEQC-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", "uniprot_ac": "", "inchi": "InChI=1S/Ca/q+2%%InChI=1S/Cd/q+2%%InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", "reference": "FEBS Lett. 2019 Jan;593(1):128-137.", "author": "Leite, J.P., Gales, L.", "type": "Inhibitor complex", "ligand_id": "CA%%CD%%DMS", "species": "", "method": "X-RAY DIFFRACTION", "keyword": "", "gene_names": "nprS, nprM & APP, A4, AD1", "chain_id": "A%%A%%A", "ligand_mw": "40.08%%112.41%%78.13", "inchi_key": "BHPQYMZQTOCNFJ-UHFFFAOYSA-N%%WLZRMCYVCSSEQC-UHFFFAOYSA-N%%IAZDPXIOMUYVGZ-UHFFFAOYSA-N", "secondary_structure": "ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK#CCCEEEEEEEECTTSCEEEEEEEESSSEESEETTSTTCEEEEECTTSSCSSCEECEESSSEECSGGGHHHHHHHHHHHHHHHHHHHHHCCCSTTSSCCCEEEEEEESSSCCCEEECSSSEEEECCCSSSBSCGGGCHHHHHHHHHHHHHHHTTCCCSSHHHHHHHHHHHHHHHHHHHHHHTSSCCSEESTTTBCTTSTTCCSEESSCGGGGTCCSSGGGCCCSSHHHHHTTTTHHHHHHHHHHHHHCEEETTEEECCCCHHHHHHHHHHHHHHTCCTTCCHHHHHHHHHHHHHHHHCTTSHHHHHHHHHHHHTTCC&GAIIG#CCSCC", "amyloid_non_amyloid": "Non-amyloid", "length": "316 ,  5", "remarks": "Alzheimer's Amyloid-Beta Peptide Fragment 1-40 in Complex with Cd-substituted Thermolysin", "protein_name": "Amyloid-beta", "peptide_protein_sequence": "chain-ID A: ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK; chain-ID B: GAIIG", "ligand_name": "CALCIUM ION%%CADMIUM ION%%DIMETHYL SULFOXIDE", "ligand_smiles": "[Ca+2]%%[Cd+2]%%CS(=O)C", "pdb_id": "5ONP", "ec_number": "3.4.24.27", "pdb_classification": "HYDROLASE", "mutation_s_field": "No", "ligand_formula": "Ca 2%%Cd 2%%C2 H6 O S", "r_value_free": "0.18", "alternative_name": "Neutral protease & ABPP, APPI, Alzheimer disease amyloid protein, Amyloid precursor protein, Amyloid-beta precursor protein, Cerebral vascular amyloid peptide, PreA4, Protease nexin-II", "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.", "resolution": "1.34", "pmid": "30403288", "entry": "S-0459"}