Structure of PDB 2ohl Chain A Binding Site BS01

Receptor Information
>2ohl 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 ID2AQ
InChIInChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
InChIKeyGCMNJUJAKQGROZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc(n2)N
ACDLabs 10.04n1c(ccc2ccccc12)N
CACTVS 3.341Nc1ccc2ccccc2n1
FormulaC9 H8 N2
NameQUINOLIN-2-AMINE;
2-AMINOQUINOLINE
ChEMBLCHEMBL61236
DrugBank
ZINCZINC000019074717
PDB chain2ohl 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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PDB2ohl Application of fragment screening by X-ray crystallography to beta-Secretase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		D32 G34 I118 D228
Binding residue
(residue number reindexed from 1)		D34 G36 I120 D220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.05,Kd=900uM
BindingDB: IC50=800000nM,Kd=900000nM
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:2ohl, PDBe:2ohl, PDBj:2ohl
PDBsum2ohl
PubMed17315856
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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