PDB entry 2p83

View 2p83 on RCSB PDB site
Description: Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1
Class: Hydrolase
Keywords: protein-inhibitor complex, Hydrolase
Deposited on 2007-03-21, released 2007-06-19
The last revision prior to the SCOPe 2.04 freeze date was dated 2009-02-24, with a file datestamp of 2009-02-03.
Experiment type: XRAY
Resolution: 2.5 Å
R-factor: 0.207
AEROSPACI score: 0.31 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (78-447)
      • expression tag (63-77)
    Domains in SCOPe 2.04: d2p83a1
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (78-447)
      • expression tag (63-77)
    Domains in SCOPe 2.04: d2p83b1
  • Chain 'C':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56817 (78-447)
      • expression tag (63-77)
    Domains in SCOPe 2.04: d2p83c1
  • Heterogens: PO4, MR0, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >2p83A (A:)
    masmtggqqmgrgsmagvlpahgtqhgirlplrsglggaplglrlpretdeepeepgrrg
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p83A (A:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgasvggsmiiggidhslytgsl
    wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
    kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
    vqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >2p83B (B:)
    masmtggqqmgrgsmagvlpahgtqhgirlplrsglggaplglrlpretdeepeepgrrg
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p83B (B:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaasvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
    ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
    pvedcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpf
    vtldmedcgyni
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >2p83C (C:)
    masmtggqqmgrgsmagvlpahgtqhgirlplrsglggaplglrlpretdeepeepgrrg
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiig
    gidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlp
    kkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfr
    itilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavs
    achvhdefrtaavegpfvtldmedcgynipqtdes
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p83C (C:)
    sfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqls
    styrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnweg
    ilglayaeiarpddslepffdslvkqthvpnlfslqlcgaasvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavks
    ikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylr
    pveddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegp
    fvtldmedcgyni