PDB entry 4rrs

View 4rrs on RCSB PDB site
Description: 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Class: hydrolase/hydrolase inhibitor
Keywords: Aspartyl protease, hydrolase-hydrolase inhibitor complex
Deposited on 2014-11-06, released 2014-12-03
The last revision prior to the SCOPe 2.08 freeze date was dated 2014-12-31, with a file datestamp of 2014-12-26.
Experiment type: XRAY
Resolution: 1.8 Å
R-factor: 0.199
AEROSPACI score: 0.42 (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 2.08: d4rrsa1, d4rrsa2
  • Heterogens: NI, 3UY, HOH

PDB Chain Sequences:

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

    Sequence, based on observed residues (ATOM records): (download) 
    >4rrsA (A:)
fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
lglayaeiarpddslepffdslvkqthvpnlfslqlcgsevlasvggsmiiggidhslyt
gslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaav
ksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqy
lrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdef
rtaavegpfvtldmedcgynipqtdesrshhhh