PDB entry 3msj

View 3msj on RCSB PDB site
Description: Structure of bace (beta secretase) in complex with inhibitor
Class: hydrolase/hydrolase inhibitor
Keywords: PROTEASE, ALZHEIMER'S DISEASE, ASPARTIC PROTEASE, ASPARTYL PROTEASE, BASE, BETA-SECRETASE, GLYCOPROTEIN, HYDROLASE, MEMAPSIN 2, AMYLOID PRECURSOR PROTEIN SECRETASES, ASPARTIC ENDOPEPTIDASES, FRAGMENT-BASED DRUG DESIGN, FLUORESCENCE POLARISATION, TRANSMEMBRANE, ZYMOGEN, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2010-04-29, released 2010-07-14
The last revision prior to the SCOPe 2.07 freeze date was dated 2011-05-25, with a file datestamp of 2011-05-20.
Experiment type: XRAY
Resolution: 1.8 Å
R-factor: 0.177
AEROSPACI score: 0.52 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d3msja_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817
      • engineered mutation (14)
    Domains in SCOPe 2.07: d3msjb_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817
      • engineered mutation (14)
    Domains in SCOPe 2.07: d3msjc_
  • Heterogens: EV3, GOL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3msjA (A:)
    lpretdeepeepgktgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >3msjA (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
    ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
    pveqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaaveg
    pfvtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3msjB (B:)
    lpretdeepeepgktgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >3msjB (B:)
    tgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytg
    slwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavk
    sikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqyl
    rpvqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaaveg
    pfvtldmedcgyn
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >3msjC (C:)
    lpretdeepeepgktgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >3msjC (C:)
    tgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytg
    slwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavk
    sikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqyl
    rpvedqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaav
    egpfvtldmedcgyn