PDB entry 4i0d

View 4i0d on RCSB PDB site
Description: Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: BACE, Aspartic protease, hydrolysis, hydrolase-hydrolase inhibitor complex
Deposited on 2012-11-16, released 2013-10-09
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-10-09, with a file datestamp of 2013-10-04.
Experiment type: XRAY
Resolution: 1.91 Å
R-factor: 0.206
AEROSPACI score: 0.44 (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: d4i0da_
  • Heterogens: ZN, 1B7, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4i0dA (A:)
mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4i0dA (A:)
fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
lglayaeiarpddslepffdslvkqthvpnlfslqlcgggsmiiggidhslytgslwytp
irrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksikaas
stekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpvedv
atsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaaveg
pfvtldmedcgynipqtdesrshhhhh