Structure of PDB 2zjl Chain A Binding Site BS01

Receptor Information
>2zjl Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANI
AAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNL
FSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQD
LKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSGFWLGEQLP
VISLYLMGEVTNQSFRITILPQQYLRPVYKFAISQSSTGTCMGAVIMEGF
YVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDF1L
InChIInChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
InChIKeyHESMISSJMKCCAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br
CACTVS 3.341COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC
ACDLabs 10.04Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2
FormulaC18 H27 Br N2 O3 S
NameN-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
ChEMBL
DrugBankDB07738
ZINCZINC000039029989
PDB chain2zjl Chain A Residue 449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2zjl Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L30 D32 G34 Y71 F108 I118 I226 D228 G230 R235 C332
Binding residue
(residue number reindexed from 1)		L34 D36 G38 Y75 F109 I119 I214 D216 G218 R223 C291
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 D216 T219
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:2zjl, PDBe:2zjl, PDBj:2zjl
PDBsum2zjl
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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