Structure of PDB 3igb Chain A Binding Site BS01

Receptor Information
>3igb Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLEDCGYN
Ligand information
Ligand ID454
InChIInChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
InChIKeyUFWSJOVQEPTPNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14
ACDLabs 11.02N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4
FormulaC18 H18 N4
Name8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
ChEMBLCHEMBL582044
DrugBank
ZINCZINC000034657615
PDB chain3igb Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3igb Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
Resolution2.238 Å
Binding residue
(original residue number in PDB)		L92 D94 F170 W177 I180 D290
Binding residue
(residue number reindexed from 1)		L33 D35 F108 W115 I118 D222
Annotation score1
Binding affinityMOAD: ic50=38uM
PDBbind-CN: -logKd/Ki=4.42,IC50=38uM
BindingDB: IC50=38000nM,EC50=16000nM
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 D222 T225
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:3igb, PDBe:3igb, PDBj:3igb
PDBsum3igb
PubMed19757823
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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