Structure of PDB 2wez Chain A Binding Site BS01

Receptor Information
>2wez Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR
YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIA
AITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDL
KMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWL
GEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVA
TSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHD
EFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDZYE
InChIInChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1
InChIKeyBARAICYUEPEIRD-QCENPCRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O
CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
ACDLabs 10.04O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4)CCC5
FormulaC33 H38 N4 O4
NameN-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
ChEMBLCHEMBL529838
DrugBank
ZINCZINC000038998431
PDB chain2wez Chain A Residue 2000 [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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PDB2wez Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q73 L91 D93 G95 S96 Y132 T133 Q134 F169 W176 D289 G291 T292 T293 N294 N446
Binding residue
(residue number reindexed from 1)		Q12 L30 D32 G34 S35 Y71 T72 Q73 F108 W115 D215 G217 T218 T219 N220 N372
Annotation score1
Binding affinityMOAD: ic50=0.023uM
PDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D32 S35 N37 A39 Y71 D215 T218
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:2wez, PDBe:2wez, PDBj:2wez
PDBsum2wez
PubMed19428244
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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