PDB entry 2zjk

View 2zjk on RCSB PDB site
Description: Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
Class: hydrolase
Keywords: BACE1, small-molecule inhibitor, Tethering, Alternative splicing, Aspartyl protease, Glycoprotein, Hydrolase, Membrane, Protease, Transmembrane, Zymogen
Deposited on 2008-03-07, released 2009-01-20
The last revision prior to the SCOPe 2.05 freeze date was dated 2009-01-20, with a file datestamp of 2009-02-03.
Experiment type: XRAY
Resolution: 3 Å
R-factor: 0.249
AEROSPACI score: 0.2 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (Start-404)
      • engineered (91)
    Domains in SCOPe 2.05: d2zjka_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (Start-404)
      • engineered (91)
    Domains in SCOPe 2.05: d2zjkb_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (Start-404)
      • engineered (91)
    Domains in SCOPe 2.05: d2zjkc_
  • Heterogens: F1K

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >2zjkA (A:)
mlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfav
gaaphpflhryyqrqlsstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvrania
aitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfp
lnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckey
nydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnif
pvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimeg
fyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgyn

    Sequence, based on observed residues (ATOM records): (download) 
    >2zjkA (A:)
rgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
lsstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
egilglayaeiarpddslepffdslvkqthvpnlfslqlcgavggsmiiggidhslytgs
lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
pvddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
vtldmedcgyn

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >2zjkB (B:)
mlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfav
gaaphpflhryyqrqlsstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvrania
aitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfp
lnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckey
nydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnif
pvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimeg
fyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgyn

    Sequence, based on observed residues (ATOM records): (download) 
    >2zjkB (B:)
gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
sstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
gilglayaeiarpddslepffdslvkqthvpnlfslqlcgavggsmiiggidhslytgsl
wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
vdcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpfvt
ldmedcgyn

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >2zjkC (C:)
mlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfav
gaaphpflhryyqrqlsstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvrania
aitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfp
lnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckey
nydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnif
pvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimeg
fyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgyn

    Sequence, based on observed residues (ATOM records): (download) 
    >2zjkC (C:)
rgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
lsstyrdlrkgvyvpycqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
egilglayaeiarpddslepffdslvkqthvpnlfslqlcgavggsmiiggidhslytgs
lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
pvddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
vtldmedcgyn