PDB entry 2zjj

View 2zjj on RCSB PDB site
Description: Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide
Class: hydrolase
Keywords: BACE1, small-molecule inhibitor, Tethering, Aspartyl protease, Glycoprotein, Hydrolase, Membrane, Protease, Transmembrane, Zymogen
Deposited on 2008-03-07, released 2009-01-20
The last revision prior to the SCOPe 2.04 freeze date was dated 2011-07-13, with a file datestamp of 2011-05-08.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: 0.231
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: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (Start-404)
      • engineered (94)
      • engineered (96)
      • engineered (250)
    Domains in SCOPe 2.04: d2zjja_
  • Heterogens: F1J, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >2zjjA (A:)
    mlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfav
    gaaphpflhryyqrqlsstyrdlrkgvyvpytqgawagelgtdlvsiphgpnvtvrania
    aitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfp
    lnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckey
    nydksivdsgctnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnif
    pvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimeg
    fyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgyn
    

    Sequence, based on observed residues (ATOM records): (download)
    >2zjjA (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgawagelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgaggsmiiggidhslytgslw
    ytpirrewyyeviivrveingqdlkmdckeynydksivdsgctnlrlpkkvfeaavksik
    aasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpv
    eddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpfv
    tldmedcgyn