Structure of PDB 3ru1 Chain A Binding Site BS01

Receptor Information
>3ru1 Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKF
AISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEG
PFVTLDMEDCGYN
Ligand information
Ligand ID3RU
InChIInChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)
InChIKeyYOUIXYWUUXULRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3
CACTVS 3.370Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3
ACDLabs 12.01O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N
FormulaC19 H25 N3 O
Name3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
ChEMBLCHEMBL1821813
DrugBank
ZINCZINC000072142734
PDB chain3ru1 Chain A Residue 398 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ru1 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).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D32 G34 S35 V69 Y71 Y198 D228
Binding residue
(residue number reindexed from 1)		D34 G36 S37 V71 Y73 Y189 D219
Annotation score1
Binding affinityMOAD: Kd=14.2uM
PDBbind-CN: -logKd/Ki=4.85,Kd=14.2uM
BindingDB: Kd=14200nM
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 D219 T222
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ru1, PDBe:3ru1, PDBj:3ru1
PDBsum3ru1
PubMed21707077
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]