Structure of PDB 2ze1 Chain A Binding Site BS01

Receptor Information
>2ze1 Chain A (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYY
QRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAI
TESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSL
QLCGAGFSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQ
DLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGF
WLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYK
FAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVE
GPFVTEDCGY
Ligand information
Ligand ID411
InChIInChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
InChIKeyXWWAMKGNSKOVNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c4ccccc4
ACDLabs 10.04O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4
CACTVS 3.341NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4
FormulaC26 H22 Br N5 O2
Name3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
ChEMBLCHEMBL252189
DrugBank
ZINCZINC000029040179
PDB chain2ze1 Chain A Residue 1 [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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PDB2ze1 Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q74 G75 D94 G96 S97 V131 Y133 W138 F170 W177 D290 G292 T293 T294
Binding residue
(residue number reindexed from 1)		Q10 G11 D30 G32 S33 V67 Y69 W74 F106 W113 D217 G219 T220 T221
Annotation score1
Binding affinityMOAD: ic50=0.6uM
PDBbind-CN: -logKd/Ki=6.22,IC50=0.6uM
BindingDB: IC50=600nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D30 S33 N35 A37 Y69 D217 T220
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:2ze1, PDBe:2ze1, PDBj:2ze1
PDBsum2ze1
PubMed18162398
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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