PDB entry 4i0z
View 4i0z on RCSB PDB site
Description: Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
Class: hydrolase/hydrolase inhibitor
Keywords: Aspartic protease, hydrolase-hydrolase inhibitor complex
Deposited on
2012-11-19, released
2013-03-06
The last revision prior to the SCOPe 2.06 freeze date was dated
2013-04-24, with a file datestamp of
2013-04-19.
Experiment type: XRAY
Resolution: 1.8 Å
R-factor: 0.209
AEROSPACI score: 0.47
(click here for full SPACI score report)
Chains and heterogens:
- Chain 'A':
Compound: 2-{(1s)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
Species: Homo sapiens [TaxId:9606]
Gene: BACE1, BACE, KIAA1149
Database cross-references and differences (RAF-indexed):
Domains in SCOPe 2.06: d4i0za1, d4i0za2 - Heterogens: 1BB, ZN, HOH
PDB Chain Sequences:
- Chain 'A':
Sequence, based on SEQRES records: (download)
>4i0zA (A:)
mrgsfvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqr
qlsstyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsn
wegilglayaeiarpddslepffdslvkqthvpnlfslqlcgagfplnqsevlasvggsm
iiggidhslytgslwytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnl
rlpkkvfeaavksikaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnq
sfritilpqqylrpvedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigf
avsachvhdefrtaavegpfvtldmedcgynipqtdesrshhhhhh
Sequence, based on observed residues (ATOM records): (download)
>4i0zA (A:)
fvemvdnlrgksgqgyyvemtvgsppqtlnilvdtgssnfavgaaphpflhryyqrqlss
tyrdlrkgvyvpytqgkwegelgtdlvsiphgpnvtvraniaaitesdkffingsnwegi
lglayaeiarpddslepffdslvkqthvpnlfslqlcglasvggsmiiggidhslytgsl
wytpirrewyyeviivrveingqdlkmdckeynydksivdsgttnlrlpkkvfeaavksi
kaasstekfpdgfwlgeqlvcwqagttpwnifpvislylmgevtnqsfritilpqqylrp
vedvatsqddcykfaisqsstgtvmgavimegfyvvfdrarkrigfavsachvhdefrta
avegpfvtldmedcgynipqtdesrshhhh