PDB entry 4d83

View 4d83 on RCSB PDB site
Description: Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment
Class: Hydrolase/Hydrolase inhibitor
Keywords: Beta-Secretase, Memapsin2, Bace1, Aspartic Proteinase, Alzheimer's disease, Enzyme inhibitor complex, Structure-based drug design, Hydrolase-Hydrolase inhibitor complex
Deposited on 2012-01-10, released 2012-11-21
The last revision prior to the SCOPe 2.04 freeze date was dated 2012-11-21, with a file datestamp of 2012-11-16.
Experiment type: XRAY
Resolution: 2.4 Å
R-factor: 0.198
AEROSPACI score: 0.36 (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): Domains in SCOPe 2.04: d4d83a_
  • 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: d4d83b_
  • 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: d4d83c_
  • Heterogens: 0GT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4d83A (A:)
    gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
    hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
    sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
    evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
    sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
    lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
    fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni
    

    Sequence, based on observed residues (ATOM records): (download)
    >4d83A (A:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrta
    avegpfvtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4d83B (B:)
    gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
    hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
    sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
    evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
    sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
    lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
    fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni
    

    Sequence, based on observed residues (ATOM records): (download)
    >4d83B (B:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrta
    avegpfvtldmedcgyn
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4d83C (C:)
    gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
    hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
    sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
    evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
    sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
    lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
    fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni
    

    Sequence, based on observed residues (ATOM records): (download)
    >4d83C (C:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrta
    avegpfvtldmedcgyn