Structure of PDB 2zjh Chain A Binding Site BS01

Receptor Information
>2zjh Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVFPVISLYLMGEVTNQSFRITILPQQYLRPVYKFAISQSST
GTCMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDM
EDCGYN
Ligand information
Ligand IDF1H
InChIInChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
InChIKeyXNIXPLIQGKQSIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341SCCCC(=O)NC1CCN(CC1)Cc2ccccc2
ACDLabs 10.04O=C(NC2CCN(Cc1ccccc1)CC2)CCCS
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS
FormulaC16 H24 N2 O S
NameN-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide;
N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
ChEMBL
DrugBankDB07734
ZINCZINC000039029985
PDB chain2zjh Chain A Residue 449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zjh Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L30 D32 G34 Y71 D228 G230 C332
Binding residue
(residue number reindexed from 1)		L34 D36 G38 Y75 D220 G222 C303
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D220 T223
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:2zjh, PDBe:2zjh, PDBj:2zjh
PDBsum2zjh
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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