Structure of PDB 3kmy Chain A

Receptor sequence
>3kmyA (length=395) Species: 9606 (Homo sapiens) [Search protein sequence]
EPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVG
AAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGP
NVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLV
KQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYT
PIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVF
EAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEV
TNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGF
YVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
3D structure
PDB3kmy Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
ChainA
Resolution1.9 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) D41 S44 N46 A48 Y80 D237 T240
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 D8Y A D93 Y132 G135 K136 F169 D289 D41 Y80 G83 K84 F117 D237 MOAD: Kd=32uM
PDBbind-CN: -logKd/Ki=4.49,Kd=32uM
BindingDB: Kd=32nM
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:3kmy, PDBe:3kmy, PDBj:3kmy
PDBsum3kmy
PubMed20043700
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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