PDB entry 4ke0

View 4ke0 on RCSB PDB site
Description: Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
Class: hydrolase/hydrolase inhibitor
Keywords: Alzheimer's disease, aspartic protease, amyloid precursor protein (APP), HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2013-04-25, released 2013-07-03
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-07-17, with a file datestamp of 2013-07-12.
Experiment type: XRAY
Resolution: 2.3 Å
R-factor: 0.172
AEROSPACI score: 0.4 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817
      • engineered mutation (14)
    Domains in SCOPe 2.04: d4ke0a_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4ke0b_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4ke0c_
  • Heterogens: 1R8, GOL, SO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4ke0A (A:)
    lpretdeepeepgkkgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ke0A (A:)
    kgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgaasvggsmiiggidhslyt
    gslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaav
    ksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqy
    lrpveddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaave
    gpfvtldmedcgyni
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4ke0B (B:)
    lpretdeepeepgkkgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ke0B (B:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaasvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
    ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
    pvesqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaave
    gpfvtldmedcgyn
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4ke0C (C:)
    lpretdeepeepgkkgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavg
    aaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaa
    itesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfpl
    nqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeyn
    ydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifp
    vislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegf
    yvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ke0C (C:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    veddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyni