PDB entry 5kr8

View 5kr8 on RCSB PDB site
Description: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1
Class: hydrolase/hydrolase inhibitor
Keywords: BACE-1, small molecule inhibitor, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2016-07-07, released 2016-09-07
The last revision prior to the SCOPe 2.08 freeze date was dated 2016-10-05, with a file datestamp of 2016-09-30.
Experiment type: XRAY
Resolution: 2.12 Å
R-factor: N/A
AEROSPACI score: 0.28 (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 2.08: d5kr8a_
  • Heterogens: IOD, 6WE, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >5kr8A (A:)
masmtggqqmgrgsagvlpahgtqhgirlplrsglggaplglrlpretdeepeepgrrgs
fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
lglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsmiigg
idhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpk
kvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfri
tilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsa
chvhdefrtaavegpfvtldmedcgynipqtdest

    Sequence, based on observed residues (ATOM records): (download) 
    >5kr8A (A:)
fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
lglayaeiarpddslepffdslvkqthvpnlfslqlcgsvggsmiiggidhslytgslwy
tpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksika
asstekfpdgfwlgeqlvcnifpvislylmgevtnqsfritilpqqylrpvdcykfaisq
sstgtvmgavimegfyvvfdrarkrigfavsachvhdefrtaavegpfvtldmedcgyn