Structure of PDB 6fgy Chain A Binding Site BS01

Receptor Information
>6fgy Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV
EDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGYNIPQ
Ligand information
Ligand IDD9W
InChIInChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKeyHALWMQVNBCAXRZ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.6CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
FormulaC17 H17 Br N4 O2
Name~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
ChEMBLCHEMBL3653341
DrugBank
ZINCZINC000113657297
PDB chain6fgy Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fgy Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		G59 Q60 G61 L78 D80 Y119 F156 I166 D276 G278 T280
Binding residue
(residue number reindexed from 1)		G13 Q14 G15 L32 D34 Y73 F110 I120 D219 G221 T223
Annotation score1
Binding affinityMOAD: ic50=70nM
PDBbind-CN: -logKd/Ki=7.15,IC50=70nM
BindingDB: IC50=70nM
Enzymatic activity
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:6fgy, PDBe:6fgy, PDBj:6fgy
PDBsum6fgy
PubMed29764741
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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