Structure of PDB 3hw1 Chain B Binding Site BS01

Receptor Information
>3hw1 Chain B (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPKWEGELGTDLVSIPHGPNVTVRANI
AAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNL
FSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEING
QDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDG
FWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVE
DQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDEV2
InChIInChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)
InChIKeyLWWDIFFPFOZSSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c3ccccc3nc(c1N2CCCC2)N
CACTVS 3.341Nc1nc2ccccc2nc1N3CCCC3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(c(n2)N3CCCC3)N
FormulaC12 H14 N4
Name3-pyrrolidin-1-ylquinoxalin-2-amine
ChEMBLCHEMBL1232596
DrugBank
ZINCZINC000002445477
PDB chain3hw1 Chain B Residue 393 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hw1 Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Resolution2.48 Å
Binding residue
(original residue number in PDB)		D32 G34 P70 D228 T231
Binding residue
(residue number reindexed from 1)		D37 G39 P75 D218 T221
Annotation score1
Binding affinityMOAD: ic50=0.87mM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 D218 T221
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:3hw1, PDBe:3hw1, PDBj:3hw1
PDBsum3hw1
PubMed19799414
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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