Structure of PDB 3inf Chain A

Receptor sequence
>3infA (length=367) Species: 9606 (Homo sapiens) [Search protein sequence]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACDEFR
TAAVEGPFVTEDCGYNI
3D structure
PDB3inf Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
ChainA
Resolution1.852 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D223 T226
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 X45 A G73 G75 D94 S97 Y133 W138 F170 I172 W177 I180 D290 G292 G14 G16 D35 S38 Y74 W76 F108 I110 W115 I118 D223 G225 MOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
BindingDB: IC50=40nM,EC50=120nM
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:3inf, PDBe:3inf, PDBj:3inf
PDBsum3inf
PubMed19968289
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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