PDB entry 3qi1

View 3qi1 on RCSB PDB site
Description: Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: Aspartate Protease, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2011-01-26, released 2012-03-28
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-12-18, with a file datestamp of 2013-12-13.
Experiment type: XRAY
Resolution: 2.3 Å
R-factor: 0.202
AEROSPACI score: 0.28 (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 (90)
      • engineered mutation (92)
    Domains in SCOPe 2.04: d3qi1a_
  • Heterogens: C6A, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3qi1A (A:)
    etdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
    hpflhryyqrqlsstyrdlrkgvyvpytqgawagelgtdlvsiphgpnvtvraniaaite
    sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
    evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
    sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
    lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
    fdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qi1A (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgawagelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgagvlasvggsmiiggidhsl
    ytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfea
    avksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpq
    qylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhd
    efrtaavegpfvtldmedcgyn