Structure of PDB 2zjm Chain A Binding Site BS01

Receptor Information
>2zjm Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDF1M
InChIInChI=1S/C24H32ClN3O6S/c1-16(2)34-24-17(12-18(25)13-22(24)32-3)14-28-10-8-19(9-11-28)27-23(29)15-33-20-4-6-21(7-5-20)35(26,30)31/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,27,29)(H2,26,30,31)
InChIKeyQVZLZLJHCAPQQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[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)cc3
OpenEye OEToolkits 1.5.0CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)S(=O)(=O)N
FormulaC24 H32 Cl N3 O6 S
NameN-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide;
N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
ChEMBL
DrugBank
ZINCZINC000039029990
PDB chain2zjm Chain A Residue 395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zjm Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q12 L30 V31 D32 G34 Y71 F108 Y198 I226 D228 G230 R235 S327 S328 T329
Binding residue
(residue number reindexed from 1)		Q16 L34 V35 D36 G38 Y75 F112 Y190 I218 D220 G222 R227 S319 S320 T321
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:2zjm, PDBe:2zjm, PDBj:2zjm
PDBsum2zjm
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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