Structure of PDB 4fs4 Chain A Binding Site BS01

Receptor Information
>4fs4 Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDH24
InChIInChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
InChIKeyLQOCXPOKEPYGTJ-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC
OpenEye OEToolkits 1.5.0C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC
ACDLabs 10.04O=C3N(C(=NC(c2cc(c1cccc(OC)c1)ccc2)(C)C3)N)C
CACTVS 3.341COc1cccc(c1)c2cccc(c2)[C]3(C)CC(=O)N(C)C(=N3)N
CACTVS 3.341COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N
FormulaC19 H21 N3 O2
Name(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
ChEMBLCHEMBL1233206
DrugBankDB07874
ZINCZINC000011536246
PDB chain4fs4 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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PDB4fs4 A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		Q73 G74 D93 Y132 F169 I171 W176 D289 S290 G291
Binding residue
(residue number reindexed from 1)		Q16 G17 D36 Y75 F112 I114 W119 D232 S233 G234
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,Ki=270nM
BindingDB: IC50=91000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235
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:4fs4, PDBe:4fs4, PDBj:4fs4
PDBsum4fs4
PubMed24900403
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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