PDB entry 4i1c

View 4i1c on RCSB PDB site
Description: Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: Aspartic protease, hydrolase-hydrolase inhibitor complex
Deposited on 2012-11-20, released 2013-03-06
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-07-03, with a file datestamp of 2013-06-28.
Experiment type: XRAY
Resolution: 2 Å
R-factor: 0.21
AEROSPACI score: 0.41 (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 (398-402)
    Domains in SCOPe 2.04: d4i1ca_
  • Heterogens: ZN, 1BE, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4i1cA (A:)
    mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
    qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
    wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
    iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
    rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
    sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
    avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4i1cA (A:)
    fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
    tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
    lglayaeiarpddslepffdslvkqthvpnlfslqlcggsmiiggidhslytgslwytpi
    rrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksikaass
    tekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpvedva
    tsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsacrtaavegpfvtldm
    edcgynipqtdesrshhh