Structure of PDB 5hu0 Chain B Binding Site BS01

Receptor Information
>5hu0 Chain B (length=389) 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
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID66H
InChIInChI=1S/C21H18N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h2-13H,1H3,(H2,22,24)(H,23,26)/t21-/m1/s1
InChIKeySOHROZVXKZYZIE-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
OpenEye OEToolkits 2.0.4[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4
OpenEye OEToolkits 2.0.4CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4
ACDLabs 12.01C1(NC(/N(C1=O)C)=N)(c3cc(NC(c2ccco2)=O)ccc3)c4ccccc4
CACTVS 3.385CN1C(=N)N[C](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
FormulaC21 H18 N4 O3
NameN-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000200282302
PDB chain5hu0 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hu0 Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Q73 G74 L91 D93 G95 S96 Y132 W137 F169 I179 D289 G291
Binding residue
(residue number reindexed from 1)		Q16 G17 L34 D36 G38 S39 Y75 W80 F112 I122 D232 G234
Annotation score1
Binding affinityMOAD: Ki=595nM
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:5hu0, PDBe:5hu0, PDBj:5hu0
PDBsum5hu0
PubMed27933948
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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