Structure of PDB 2ohp Chain A Binding Site BS01

Receptor Information
>2ohp 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 ID6IP
InChIInChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
InChIKeyOSHSZKRWKLQZBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2
CACTVS 3.341Nc1cccc(CCc2ccc3cc[nH]c3c2)n1
ACDLabs 10.04n1c(N)cccc1CCc2ccc3c(c2)ncc3
FormulaC15 H15 N3
Name6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
ChEMBLCHEMBL221118
DrugBankDB07206
ZINCZINC000011525586
PDB chain2ohp Chain A Residue 389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ohp Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L30 D32 Y71 I118 D228 G230
Binding residue
(residue number reindexed from 1)		L32 D34 Y73 I120 D220 G222
Annotation score1
Binding affinityMOAD: ic50=94uM
PDBbind-CN: -logKd/Ki=4.03,IC50=94uM
BindingDB: IC50=94000nM
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:2ohp, PDBe:2ohp, PDBj:2ohp
PDBsum2ohp
PubMed17315857
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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