Structure of PDB 3ixk Chain A

Receptor sequence
>3ixkA (length=373) Species: 9606 (Homo sapiens) [Search protein sequence]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYN
3D structure
PDB3ixk Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
ChainA
Resolution2.5 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D80 S83 N85 A87 Y119 D276 T279
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D220 T223
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 929 A G59 Q60 G61 D80 G82 S83 P118 Y119 T120 Q121 G122 F156 I158 Y246 D276 G278 T279 T280 N281 R283 G14 Q15 G16 D35 G37 S38 P73 Y74 T75 Q76 G77 F111 I113 Y190 D220 G222 T223 T224 N225 R227 MOAD: ic50=6.6nM
PDBbind-CN: -logKd/Ki=8.18,IC50=6.6nM
BindingDB: IC50=4500nM
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:3ixk, PDBe:3ixk, PDBj:3ixk
PDBsum3ixk
PubMed20036448
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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