Structure of PDB 5ie1 Chain A Binding Site BS01

Receptor Information
>5ie1 Chain A (length=361) 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
GFWLGEQLVCWQIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAI
SQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPF
VTLDMEDCGYN
Ligand information
Ligand ID6BS
InChIInChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
InChIKeyXKCSLMBNFSFIEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
CACTVS 3.385Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
OpenEye OEToolkits 2.0.4Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C
FormulaC25 H31 N3 O
Name3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
ChEMBLCHEMBL3808672
DrugBank
ZINCZINC000112932842
PDB chain5ie1 Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ie1 Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
Resolution2.298 Å
Binding residue
(original residue number in PDB)		D32 G34 Y71 K75 W76 F108 R128 Y198 D228
Binding residue
(residue number reindexed from 1)		D34 G36 Y73 K77 W78 F110 R130 Y189 D219
Annotation score1
Binding affinityMOAD: Kd=140nM
PDBbind-CN: -logKd/Ki=6.85,Kd=140nM
BindingDB: Kd=140nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ie1, PDBe:5ie1, PDBj:5ie1
PDBsum5ie1
PubMed26978477
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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