Structure of PDB 3buh Chain A Binding Site BS01

Receptor Information
>3buh Chain A (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFR
TAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDAED
InChIInChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
InChIKeyDOCCSEDGBYCYLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1ccc(cc1C2CCCCC2)CCN
OpenEye OEToolkits 1.5.0c1cc(c(cc1CCN)C2CCCCC2)O
CACTVS 3.341NCCc1ccc(O)c(c1)C2CCCCC2
FormulaC14 H21 N O
Name4-(2-aminoethyl)-2-cyclohexylphenol
ChEMBLCHEMBL404150
DrugBankDB07345
ZINCZINC000024966463
PDB chain3buh 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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PDB3buh Tyramine fragment binding to BACE-1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G11 G13 D32 F108
Binding residue
(residue number reindexed from 1)		G16 G18 D37 F113
Annotation score1
Binding affinityMOAD: Kd=220uM
PDBbind-CN: -logKd/Ki=3.66,Kd=220uM
BindingDB: Kd=220000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D221 T224
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:3buh, PDBe:3buh, PDBj:3buh
PDBsum3buh
PubMed18226904
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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