PDB entry 4i12

View 4i12 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 2012-11-19, 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: 1.78 Å
R-factor: 0.231
AEROSPACI score: 0.45 (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 (398-403)
    Domains in SCOPe 2.04: d4i12a_
  • Heterogens: 1BC, ZN, NA, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4i12A (A:)
mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4i12A (A:)
mvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlsstyr
dlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegilgl
ayaeiarpddslepffdslvkqthvpnlfslqlcggsmiiggidhslytgslwytpirre
wyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksikaasstek
fpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpvtsqddcy
kfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvrtaavegpfvtldmedcgy
nipqtdesrshhhh