Structure of PDB 2ohm Chain A Binding Site BS01

Receptor Information
>2ohm 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 ID8AP
InChIInChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
InChIKeyMUKAGFLFIMVSQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncccc1NCc2ccccc2
ACDLabs 10.04n2cccc(NCc1ccccc1)c2N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2cccnc2N
FormulaC12 H13 N3
NameN~3~-BENZYLPYRIDINE-2,3-DIAMINE
ChEMBLCHEMBL435747
DrugBankDB07281
ZINCZINC000010339550
PDB chain2ohm 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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PDB2ohm Application of fragment screening by X-ray crystallography to beta-Secretase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D32 G34 Y71 F108 I118 D228 T231
Binding residue
(residue number reindexed from 1)		D34 G36 Y73 F110 I120 D220 T223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.51,IC50=310uM
BindingDB: IC50=310000nM
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:2ohm, PDBe:2ohm, PDBj:2ohm
PDBsum2ohm
PubMed17315856
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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