PDB entry 3u6a

View 3u6a on RCSB PDB site
Description: Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: beta-site APP cleaving enzyme 1, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2011-10-12, released 2011-11-09
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-09-04, with a file datestamp of 2013-08-30.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: 0.189
AEROSPACI score: 0.39 (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: d3u6aa_
  • 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: d3u6ab_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (1-389)
      • expression tag (0)
    Domains in SCOPe 2.04: d3u6ac_
  • Heterogens: 18P, SO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3u6aA (A:)
    agsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmi
    iggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlr
    lpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqs
    fritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfa
    vsachvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >3u6aA (A:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaasvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
    ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
    pvesqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaave
    gpfvtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3u6aB (B:)
    agsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmi
    iggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlr
    lpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqs
    fritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfa
    vsachvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >3u6aB (B:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnvlasvggsmiiggi
    dhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkk
    vfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfrit
    ilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsac
    hvhdefrtaavegpfvtldmedcgyn
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >3u6aC (C:)
    agsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmi
    iggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlr
    lpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqs
    fritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfa
    vsachvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >3u6aC (C:)
    agsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplasvggsmiiggidh
    slytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvf
    eaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritil
    pqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachv
    hdefrtaavegpfvtldmedcgyn