PDB entry 4xxs

View 4xxs on RCSB PDB site
Description: Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine
Class: hydrolase/hydrolase inhibitor
Keywords: Amyloid Precursor Protein Secretases, Aspartic Acid Endopeptidases, Drug Design, Structure-Activity Relationship
Deposited on 2015-01-30, released 2015-04-01
The last revision prior to the SCOPe 2.08 freeze date was dated 2015-04-22, with a file datestamp of 2015-04-17.
Experiment type: XRAY
Resolution: 1.86 Å
R-factor: N/A
AEROSPACI score: 0.35 (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): Domains in SCOPe 2.08: d4xxsa_
  • Heterogens: SI5, IOD, GOL, DMS, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4xxsA (A:)
etdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
fdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdesthhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4xxsA (A:)
rgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
egilglayaeiarpddslepffdslvkqthvpnlfslqlcgalasvggsmiiggidhsly
tgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaa
vksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqq
ylrpvddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaave
gpfvtldmedcgynip