Structure of PDB 3rth Chain A Binding Site BS01

Receptor Information
>3rth Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDRTH
InChIInChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)
InChIKeyIFUYBWIZKMAADM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
OpenEye OEToolkits 1.7.2CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N
ACDLabs 12.01C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C
FormulaC21 H20 N2
Name6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
ChEMBLCHEMBL1821808
DrugBank
ZINCZINC000072178387
PDB chain3rth Chain A Residue 397 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rth From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D32 Y71 K75 W76 F108 I118 D228
Binding residue
(residue number reindexed from 1)		D34 Y73 K77 W78 F110 I120 D220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,Kd=6.1uM
BindingDB: Kd=6100nM
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 D220 T223
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:3rth, PDBe:3rth, PDBj:3rth
PDBsum3rth
PubMed21707077
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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