PDB entry 4i0z

View 4i0z on RCSB PDB site
Description: Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Class: hydrolase/hydrolase inhibitor
Keywords: Aspartic protease, hydrolase-hydrolase 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: 1.8 Å
R-factor: 0.209
AEROSPACI score: 0.47 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: 2-{(1s)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (Start-397)
      • expression tag (398-403)
    Domains in SCOPe 2.04: d4i0za_
  • Heterogens: 1BB, ZN, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4i0zA (A:)
    mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
    qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
    wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
    iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
    rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
    sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
    avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4i0zA (A:)
    fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
    tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
    lglayaeiarpddslepffdslvkqthvpnlfslqlcglasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrta
    avegpfvtldmedcgynipqtdesrshhhh