PDB entry 4j1k

View 4j1k on RCSB PDB site
Description: CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Class: hydrolase/hydrolase inhibitor
Keywords: protease inhibitor, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2013-02-01, released 2013-05-01
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: 2.18 Å
R-factor: 0.189
AEROSPACI score: 0.39 (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):
    • Uniprot P56817
      • engineered mutation (261)
    Domains in SCOPe 2.04: d4j1ka_
  • Heterogens: NA, DMS, 1HG, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4j1kA (A:)
    etdeepeepgrrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaap
    hpflhryyqrqlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaite
    sdkffingsnwegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqs
    evlasvggsmiiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydk
    sivdsgttnlrlpkkvfeaavasikaasstekfpdgfwlgeqlvcwqagttpwnifpvis
    lylmgevtnqsfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvv
    fdrarkrigfavsachvhdefrtaavegpfvtldmedcgynipqtdest
    

    Sequence, based on observed residues (ATOM records): (download)
    >4j1kA (A:)
    rgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrq
    lsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnw
    egilglayaeiarpddslepffdslvkqthvpnlfslqlcgsvggsmiiggidhslytgs
    lwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavas
    ikaasstekfpdgfwlgeqlvcwqapwnifpvislylmgevtnqsfritilpqqylrpve
    dcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpfvtl
    dmedcgyn