Structure of PDB 3bug Chain A Binding Site BS01

Receptor Information
>3bug Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEING
QDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEFPDGF
WLGEQLVCWPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAI
SQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHRTAAVEGPFVTLDM
EDCGYNI
Ligand information
Ligand IDAEH
InChIInChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyLDAFQVRTSOETPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(ccc1O)CCN
CACTVS 3.341CCc1cc(CCN)ccc1O
ACDLabs 10.04Oc1ccc(cc1CC)CCN
FormulaC10 H15 N O
Name4-(2-aminoethyl)-2-ethylphenol
ChEMBLCHEMBL255750
DrugBankDB07346
ZINC
PDB chain3bug Chain A Residue 394 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bug Tyramine fragment binding to BACE-1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q12 F108 W115
Binding residue
(residue number reindexed from 1)		Q14 F110 W117
Annotation score1
Binding affinityMOAD: Kd=660uM
PDBbind-CN: -logKd/Ki=3.18,Kd=660uM
BindingDB: Kd=660000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D218 T221
Enzyme Commision number 3.4.23.46: memapsin 2.
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:3bug, PDBe:3bug, PDBj:3bug
PDBsum3bug
PubMed18226904
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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