Structure of PDB 2zji Chain A Binding Site BS01

Receptor Information
>2zji Chain A (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVDCYKFAISQSSCGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEF
RTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDF1I
InChIInChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
InChIKeyMUDVORCZGBAHNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS
OpenEye OEToolkits 1.5.0COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC
ACDLabs 10.04O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS
FormulaC18 H28 N2 O3 S
NameN-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
ChEMBL
DrugBankDB07735
ZINCZINC000039470956
PDB chain2zji 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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PDB2zji Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D32 Y71 W76 F108 C329
Binding residue
(residue number reindexed from 1)		D37 Y76 W81 F113 C314
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) D37 S40 N42 A44 Y76 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:2zji, PDBe:2zji, PDBj:2zji
PDBsum2zji
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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