Structure of PDB 2ohk Chain A Binding Site BS01

Receptor Information
>2ohk 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 ID1SQ
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKeyOSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2N
CACTVS 3.341Nc1nccc2ccccc12
FormulaC9 H8 N2
NameISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBLCHEMBL62083
DrugBank
ZINCZINC000000154817
PDB chain2ohk 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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PDB2ohk Application of fragment screening by X-ray crystallography to beta-Secretase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D32 Y71 D228 T231
Binding residue
(residue number reindexed from 1)		D34 Y73 D220 T223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.70,IC50~2000uM
BindingDB: IC50=2000000nM
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:2ohk, PDBe:2ohk, PDBj:2ohk
PDBsum2ohk
PubMed17315856
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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