PDB entry 4h3g

View 4h3g on RCSB PDB site
Description: Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile
Class: hydrolase/hydrolase inhibitor
Keywords: BACE1, Alzheimers, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2012-09-13, released 2012-11-07
The last revision prior to the SCOPe 2.04 freeze date was dated 2012-11-21, with a file datestamp of 2012-11-16.
Experiment type: XRAY
Resolution: 1.85 Å
R-factor: 0.193
AEROSPACI score: 0.49 (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): Domains in SCOPe 2.04: d4h3ga_
  • Chain 'B':
    Compound: Beta-secretase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: BACE, BACE1, KIAA1149
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4h3gb_
  • Heterogens: TLA, 10Q, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4h3gA (A:)
    lrlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfa
    vgaaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvrani
    aaitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagf
    plnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdcke
    ynydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwni
    fpvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavime
    gfyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdest
    

    Sequence, based on observed residues (ATOM records): (download)
    >4h3gA (A:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmii
    ggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrl
    pkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsf
    ritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfav
    sachvhdefrtaavegpfvtldmedcgyni
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4h3gB (B:)
    lrlpretdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfa
    vgaaphpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvrani
    aaitesdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagf
    plnqsevlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdcke
    ynydksivdsgttnlrlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwni
    fpvislylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavime
    gfyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdest
    

    Sequence, based on observed residues (ATOM records): (download)
    >4h3gB (B:)
    gsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrql
    sstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwe
    gilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmii
    ggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrl
    pkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsf
    ritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfav
    sachvhdefrtaavegpfvtldmedcgyn