Structure of PDB 2of0 Chain A Binding Site BS01

Receptor Information
>2of0 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]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDCMZ
InChIInChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyHVMGGHDPXHODHE-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)OCC(CN2CCOCC2)O)C
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)OC[C@H](CN2CCOCC2)O)C
ACDLabs 10.04OC(CN1CCOCC1)COc2cc(ccc2C)C
CACTVS 3.341Cc1ccc(C)c(OC[CH](O)CN2CCOCC2)c1
FormulaC15 H23 N O3
Name(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol;
(S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
ChEMBL
DrugBankDB07573
ZINCZINC000019790773
PDB chain2of0 Chain A Residue 390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2of0 Application of fragment screening by X-ray crystallography to beta-Secretase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D32 G34 Y71 F108 W115 I226 D228
Binding residue
(residue number reindexed from 1)		D34 G36 Y73 F110 W117 I218 D220
Annotation score1
Binding affinityBindingDB: IC50=>1000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 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:2of0, PDBe:2of0, PDBj:2of0
PDBsum2of0
PubMed17315856
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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