Structure of PDB 3rtn Chain A Binding Site BS01

Receptor Information
>3rtn Chain A (length=367) 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
GFWLGEQLVCWQATPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVED
CYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTA
AVEGPFVTLDMEDCGYN
Ligand information
Ligand IDRTN
InChIInChI=1S/C25H29N3O/c1-17-7-5-6-10-22(17)18-11-13-23-20(15-18)16-19(25(26)28-23)12-14-24(29)27-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,21H,2-4,8-9,12,14H2,1H3,(H2,26,28)(H,27,29)
InChIKeyJBOWUKRDBGMOJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)cc3c2
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NC4CCCCC4
ACDLabs 12.01O=C(NC1CCCCC1)CCc2cc3cc(ccc3nc2N)c4ccccc4C
FormulaC25 H29 N3 O
Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
ChEMBLCHEMBL1821811
DrugBank
ZINCZINC000072177291
PDB chain3rtn Chain A Residue 401 [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]
PDB3rtn 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 G34 Y71 K75 W76 Y198 D228
Binding residue
(residue number reindexed from 1)		D34 G36 Y73 K77 W78 Y189 D219
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.13,IC50=74nM
BindingDB: IC50=74nM
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:3rtn, PDBe:3rtn, PDBj:3rtn
PDBsum3rtn
PubMed21707077
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]