Structure of PDB 6ej3 Chain A Binding Site BS01

Receptor Information
>6ej3 Chain A (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR
YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQD
LKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFW
LGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDC
YKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAA
VEGPFVTLDMEDCGYNIP
Ligand information
Ligand IDB7T
InChIInChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1
InChIKeyXMEKMASQQBIQCX-VJBMBRPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4)N)c5cncc(C)c5
OpenEye OEToolkits 2.0.6Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)C5(C3)CCC(CC5)OC
CACTVS 3.385CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncc(C)c5
OpenEye OEToolkits 2.0.6Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)C5(C3)CCC(CC5)OC
FormulaC23 H27 N3 O2
Name(1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
ChEMBLCHEMBL4116294
DrugBank
ZINC
PDB chain6ej3 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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PDB6ej3 Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		D32 Y71 W76 I110 I118 D228 G230
Binding residue
(residue number reindexed from 1)		D32 Y71 W76 I110 I118 D216 G218
Annotation score1
Binding affinityMOAD: Ki=1179nM
PDBbind-CN: -logKd/Ki=5.93,Ki=1179nM
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:6ej3, PDBe:6ej3, PDBj:6ej3
PDBsum6ej3
PubMed29617572
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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