Structure of PDB 2ohq Chain A Binding Site BS01

Receptor Information
>2ohq 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 ID7IP
InChIInChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)
InChIKeyAEVBKBAFFJKFJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2cccc(c2)CCc3cccc(n3)N
CACTVS 3.341COc1cccc(c1)c2cccc(CCc3cccc(N)n3)c2
ACDLabs 10.04O(c1cccc(c1)c2cccc(c2)CCc3nc(N)ccc3)C
FormulaC20 H20 N2 O
Name6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
ChEMBLCHEMBL221170
DrugBankDB07245
ZINCZINC000011525587
PDB chain2ohq Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ohq Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G11 G13 L30 D32 Y71 F108 I118 D228 S229 G230
Binding residue
(residue number reindexed from 1)		G13 G15 L32 D34 Y73 F110 I120 D220 S221 G222
Annotation score1
Binding affinityMOAD: ic50=25uM
PDBbind-CN: -logKd/Ki=4.60,IC50=25uM
BindingDB: IC50=25000nM
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:2ohq, PDBe:2ohq, PDBj:2ohq
PDBsum2ohq
PubMed17315857
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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