{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "3.4.24.56", "description": "Crystal structure of human insulin-degrading enzyme in complex with amylin. Insulin-degrading enzyme (IDE), a Zn2+-metalloprotease, is involved in the clearance of insulin and amyloid-Beta. Loss-of-function mutations of IDE in rodents cause glucose intolerance and cerebral accumulation of amyloid-Beta.", "ligstr": "DIO:A:C4 H8 O2:88.11:1,4-DIETHYLENE DIOXIDE:C1COCCO1:InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2:RYHBNJHYFVUHQT-UHFFFAOYSA-N;DIO:B:C4 H8 O2:88.11:1,4-DIETHYLENE DIOXIDE:C1COCCO1:InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2:RYHBNJHYFVUHQT-UHFFFAOYSA-N", "pmid": "17051221", "remarks": "Crystal structure of human insulin-degrading enzyme in complex with amyloid-beta (1-40)", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2%%InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", "resolution": "2.6", "species": "", "secondary_structure": "MHHHHHHAAGIPMNNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFCQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLCPLFDESCKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVCVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQECKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKACLNFEFFSPFAYVDPLHCNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNCGIEIYYQTDMQSTSENMFLELFCQIISEPCFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAECAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDSCPVVGEFPCQNDINLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPHINFMAAKL#CCCCCCCCCCCCCCCTTEEEECSCCCCCTTCCCEEEEEEETTCCEEEEEECTTCSEEEEEEEESCCGGGSCTTSTTHHHHHHHHGGGCBSSSCSTTHHHHHHHTTTCEEEEEECSSCEEEEEEEEGGGHHHHHHHHHGGGTCBCCCHHHHHHHHHHHHHHHHHHTTCHHHHHHHHHHHHSCTTSGGGCCCSCCHHHHTHHHHHTTCCHHHHHHHHHHHHCCGGGEEEEEEESSCHHHHHHHHHHHHTTSCCCCCCCCCCCSCSCCGGGSSEEEEECCSSSCCEEEEEEEECCCGGGTTTCHHHHHHHHHTCCSTTCHHHHHHHTTSCSCEEEEEEEEETTEEEEEEEEECCHHHHTTHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHTCCCCCHHHHHHHHHHHTTTSCGGGTTTTTTCCCCCCHHHHHHHHTTCSGGGCEEEEECGGGTTTCCEECTTTCCEEEEEECCHHHHHHHHTCCCCTTCCCCCCCTTCCCCCCCCCCCTTCCSSCEEEEECSSEEEEEEECCSCCCSEEEEEEEEECGGGSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHTTEEEEEEEETTEEEEEEEEESTTHHHHHHHHHHHHHTCCCCHHHHHHHHHHHHHHHHGGGGSCHHHHHHHHHHHHHBSSCCCHHHHHHHTTTCCHHHHHHHHHHHHHEEEEEEEEEESCCHHHHHHHHHHHHHHHHHHHCCEECCGGGCCCCCBBCCCTTEEEEEEEECSSCSSEEEEEEEEEEECCHHHHHHHHHHHHHHHHHHHHHHTTTTCCCSEEEEEEEEETTEEEEEEEEEESSCHHHHHHHHHHHHHHHHHHHHHSCHHHHHHHHHHHHHHHHCCCSSHHHHHHHHHHHHHTTCCCTTHHHHHHHHHTTCCHHHHHHHHHHHTSTTCTTCEEEEEEEECTTCSCCCSCCCCCCCCCCCSCCCCCCCCCEECCCHHHHHHTSCBCCCCCCCCCCCCCCC&MHHHHHHAAGIPMNNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFCQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLCPLFDESCKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVCVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQECKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKACLNFEFFSPFAYVDPLHCNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNCGIEIYYQTDMQSTSENMFLELFCQIISEPCFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAECAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDSCPVVGEFPCQNDINLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPHINFMAAKL#CCCCCCCCCCCCCCCTTEEEEECCCCCCTTCCCEEEEEEETTSCEEEEEECTTCSEEEEEEEESCCGGGSCTTSTTHHHHHHHHTTSCBSSCCSTTHHHHHHHTTTCEEEEEECSSCEEEEEEEETTCHHHHHHHHHGGGTCBCCCHHHHHHHHHHHHHHHHHHHTCHHHHHHHHHHTTSCTTSGGGCCCSCCHHHHTHHHHHTTCCHHHHHHHHHHHHCCGGGEEEEEEESSCHHHHHHHHHHHHTTSCCCCCCCCCCCSCSCCGGGSSEEEEECCSSSCCEEEEEEEEECCGGGTTTCHHHHHHHHHTCCSTTSHHHHHHHTTSEEEEEEEEEEEETTEEEEEEEEEECTTTTTCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHTTTSCGGGTTTTTTCCCCCCHHHHHHHHTTCSGGGCEEEEECGGGTTCCCEECTTTCCEEEEEECCHHHHHHHHTCCCCTTCCCCCCCTTCCCCCCCCCCCTTCCSSCEEEEECSSEEEEEEECCSCCCSEEEEEEEEECGGGTSSHHHHHHHHHHHHHHHHHHHHHHHHHHHTTEEEEEEECSSEEEEEEEEESTTHHHHHHHHHHHHHSCCCCHHHHHHHHHHHHHHHHGGGGSCHHHHHHHHHHHHHBSSCCCHHHHHHGGGGCCHHHHHHHHHHHHHEEEEEEEEEESCCHHHHHHHHHHHHHHHHHHHCCEECCGGGCCCCCBBCCCTTEEEEEEEECSSCSSEEEEEEEEEEECCHHHHHHHHHHHHHHHHHHHHHHTTTTCCCSEEEEEEEEETTEEEEEEEEEESSCHHHHHHHHHHHHHHHHHHHHSCCHHHHHHHHHHHHHHHHCCCSSHHHHHHHHHHHHHTTCCCTTHHHHHHHHHTTCCHHHHHHHHHHHTSTTCTTCEEEEEEEECTTCSCCCSSCCCCCCCCCCSCCCCCCCCCEECSCHHHHHHTSCBCCCCCCCCCCCCCCC&KCNTATCATQRLANFLVHSSNNFGAILSSTNVGSNTY#CBGGGCCCCCCCCEESSCCCCCCCCCCCCCCCCCCCC&KCNTATCATQRLANFLVHSSNNFGAILSSTNVGSNTY#CBCCCCCCCCCCCEESSCCCSCCCCCCCCCCCCCCCC", "chain_id": "A%%B", "gene_names": "IDE & IAPP & IAPP", "r_value_free": "0.225", "pdb_id": "2G48", "reference": "Nature. 2006 Oct 19;443(7113):870-4. Epub  2006 Oct 11", "keyword": "", "protein_name": "amylin", "ligand_formula": "C4 H8 O2%%C4 H8 O2", "peptide_protein_sequence": "chain-ID A: MHHHHHHAAGIPMNNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFCQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLCPLFDESCKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVCVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQECKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKACLNFEFFSPFAYVDPLHCNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNCGIEIYYQTDMQSTSENMFLELFCQIISEPCFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAECAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDSCPVVGEFPCQNDINLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPHINFMAAKL; chain-ID B: MHHHHHHAAGIPMNNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFCQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLCPLFDESCKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVCVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQECKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKACLNFEFFSPFAYVDPLHCNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNCGIEIYYQTDMQSTSENMFLELFCQIISEPCFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAECAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDSCPVVGEFPCQNDINLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPHINFMAAKL; chain-ID C: KCNTATCATQRLANFLVHSSNNFGAILSSTNVGSNTY; chain-ID D: KCNTATCATQRLANFLVHSSNNFGAILSSTNVGSNTY", "entry": "S-0104", "length": "990 ,  37 ,  37", "uniprot_ac": "", "author": "Shen, Y., Joachimiak, A., Rosner, M.R., Tang, W.J.", "ligand_smiles": "C1COCCO1%%C1COCCO1", "ligand_mw": "88.11%%88.11", "alternative_name": "Abeta-degrading protease, Insulin protease, Insulysin & Amylin, Diabetes-associated peptide, Insulinoma amyloid peptide & Amylin, Diabetes-associated peptide, Insulinoma amyloid peptide", "ligand_name": "1,4-DIETHYLENE DIOXIDE%%1,4-DIETHYLENE DIOXIDE", "pdb_classification": "HYDROLASE", "global_stoichiometry": "Monomer - A ", "inchi_key": "RYHBNJHYFVUHQT-UHFFFAOYSA-N%%RYHBNJHYFVUHQT-UHFFFAOYSA-N", "ligand_id": "DIO%%DIO"}