Structure of PDB 3rsx Chain A Binding Site BS01

Receptor Information
>3rsx Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVE
DVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACH
VHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDRSV
InChIInChI=1S/C13H10N2S/c14-13-4-2-10-7-9(1-3-12(10)15-13)11-5-6-16-8-11/h1-8H,(H2,14,15)
InChIKeySKHMHSCEONTQTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(nc2c1cc(cc2)c3ccsc3)N
ACDLabs 12.01n3c2ccc(c1ccsc1)cc2ccc3N
CACTVS 3.370Nc1ccc2cc(ccc2n1)c3cscc3
FormulaC13 H10 N2 S
Name6-(thiophen-3-yl)quinolin-2-amine
ChEMBLCHEMBL1821801
DrugBank
ZINCZINC000072179642
PDB chain3rsx 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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PDB3rsx 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).
Resolution2.48 Å
Binding residue
(original residue number in PDB)		D32 Y71 K75 W76 F108 D228
Binding residue
(residue number reindexed from 1)		D34 Y73 K77 W78 F110 D221
Annotation score1
Binding affinityMOAD: Kd=38.8uM
PDBbind-CN: -logKd/Ki=4.41,Kd=38.8uM
BindingDB: Kd=38800nM
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 D221 T224
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:3rsx, PDBe:3rsx, PDBj:3rsx
PDBsum3rsx
PubMed21707077
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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