Structure of PDB 2zjn Chain A Binding Site BS01

Receptor Information
>2zjn Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEING
QDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDG
FWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVD
CYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTA
AVEGPFVTLDMEDCGYN
Ligand information
Ligand IDF1N
InChIInChI=1S/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)
InChIKeyIWMCULWPLNDDNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N
CACTVS 3.341COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C
ACDLabs 10.04O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C
FormulaC25 H34 Cl N3 O6 S
NameN-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide;
N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
ChEMBL
DrugBank
ZINCZINC000039030064
PDB chain2zjn 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2zjn Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q12 V31 D32 G34 F108 I226 D228 G230 R235 S327 S328 T329
Binding residue
(residue number reindexed from 1)		Q16 V35 D36 G38 F110 I216 D218 G220 R225 S309 S310 T311
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 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2zjn, PDBe:2zjn, PDBj:2zjn
PDBsum2zjn
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]