PDB entry 4frs

View 4frs on RCSB PDB site
Description: Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Class: Hydrolase/Hydrolase inhibitor
Keywords: Alzheimer's, Aspartyl protease, Hydrolase, Hydrolase-Hydrolase inhibitor complex
Deposited on 2012-06-26, released 2012-08-08
The last revision prior to the SCOPe 2.04 freeze date was dated 2013-06-19, with a file datestamp of 2013-06-14.
Experiment type: XRAY
Resolution: 1.7 Å
R-factor: 0.202
AEROSPACI score: 0.53 (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 2.04: d4frsa_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE1, BACE, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4frsb_
  • Heterogens: 0V6, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4frsA (A:)
    epgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhry
    yqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffin
    gsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvg
    gsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgt
    tnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgev
    tnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkr
    igfavsachvhdefrtaavegpfvtldmedcgyni
    

    Sequence, based on observed residues (ATOM records): (download)
    >4frsA (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmii
    ggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrl
    pkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsf
    ritilpqqylrpvedsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsac
    hvhdefrtaavegpfvtldmedcgyn
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4frsB (B:)
    epgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhry
    yqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffin
    gsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvg
    gsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgt
    tnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgev
    tnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkr
    igfavsachvhdefrtaavegpfvtldmedcgyni
    

    Sequence, based on observed residues (ATOM records): (download)
    >4frsB (B:)
    rgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmi
    iggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlr
    lpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqs
    fritilpqqylrpvedsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsa
    chvhdefrtaavegpfvtldmedcgyn