PDB entry 3qbh

View 3qbh on RCSB PDB site
Description: Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors
Class: HYDROLASE/HYDROLASE Inhibitor
Keywords: Enzyme inhibitor complex, HYDROLASE, HYDROLASE-HYDROLASE Inhibitor complex
Deposited on 2011-01-13, released 2011-03-23
The last revision prior to the SCOPe 2.08 freeze date was dated 2017-10-11, with a file datestamp of 2017-10-06.
Experiment type: XRAY
Resolution: 2.24 Å
R-factor: N/A
AEROSPACI score: 0.25 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (50-End)
      • expression tag (48-49)
    Domains in SCOPe 2.08: d3qbha_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (50-End)
      • expression tag (48-49)
    Domains in SCOPe 2.08: d3qbhb_
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (50-End)
      • expression tag (48-49)
    Domains in SCOPe 2.08: d3qbhc_
  • Heterogens: QBH, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >3qbhA (A:)
gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni

    Sequence, based on observed residues (ATOM records): (download) 
    >3qbhA (A:)
sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaggsmiiggidhslytgslwy
tpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksika
asstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpve
dvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaav
egpfvtldmedcgyn

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >3qbhB (B:)
gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni

    Sequence, based on observed residues (ATOM records): (download) 
    >3qbhB (B:)
sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
ilglayaeiarpddslepffdslvkqthvpnlfslqlcgsvggsmiiggidhslytgslw
ytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksik
aasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpv
edvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaa
vegpfvtldmedcgyn

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >3qbhC (C:)
gpdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
sivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
fdrarkrigfavsachvhdefrtaavegpfvtldmedcgyni

    Sequence, based on observed residues (ATOM records): (download) 
    >3qbhC (C:)
sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaggsmiiggidhslytgslwy
tpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksika
asstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrpve
dvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaav
egpfvtldmedcgyn