PDB entry 4i11

View 4i11 on RCSB PDB site
Description: Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Class: transferase/transferase inhibitor
Keywords: BACE-1, transferase-transferase inhibitor complex
Deposited on 2012-11-19, released 2013-03-06
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-04-24, with a file datestamp of 2013-04-19.
Experiment type: XRAY
Resolution: 1.89 Å
R-factor: 0.218
AEROSPACI score: 0.43 (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):
    • Uniprot P56817 (Start-397)
      • expression tag (398-404)
    Domains in SCOPe 2.04: d4i11a_
  • Heterogens: ZN, 1CH, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4i11A (A:)
    mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
    qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
    wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
    iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
    rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
    sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
    avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4i11A (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgqsevlasvggsmiiggidhs
    lytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfe
    aavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilp
    qqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvh
    defrtaavegpfvtldmedcgynipqtdesrshhhhh