PDB entry 4k8s

View 4k8s on RCSB PDB site
Description: Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Class: hydrolase/hydrolase inhibitor
Keywords: Protease, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2013-04-18, released 2013-07-10
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: 2.39 Å
R-factor: 0.212
AEROSPACI score: 0.32 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4k8sa_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4k8sb_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4k8sc_
  • Heterogens: 1QT

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4k8sA (A:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4k8sA (A:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4k8sB (B:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4k8sB (B:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    veddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyn
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4k8sC (C:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4k8sC (C:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    veddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyn