Structure of PDB 4i0f Chain A

Receptor sequence
>4i0fA (length=393) Species: 9606 (Homo sapiens) [Search protein sequence]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
3D structure
PDB4i0f Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
ChainA
Resolution1.8 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D222 T225
Enzyme Commision number 3.4.23.46: memapsin 2.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ZN A H457 H459 H390 H392
BS02 ZN A D192 H458 H460 D135 H391 H393
BS03 ZN A E78 H150 E21 H93
BS04 1BF A Q73 G74 L91 D93 Y132 Q134 G135 K168 F169 G291 T292 T293 Q16 G17 L34 D36 Y75 Q77 G78 K111 F112 G224 T225 T226 MOAD: ic50=0.45uM
PDBbind-CN: -logKd/Ki=6.35,IC50=0.45uM
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i0f, PDBe:4i0f, PDBj:4i0f
PDBsum4i0f
PubMed23570791
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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