Structure of PDB 5hu1 Chain B Binding Site BS01

Receptor Information
>5hu1 Chain B (length=386) 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
RITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRAR
KRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID66F
InChIInChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
InChIKeyYHYKUSGACIYRML-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(cc(NC(c1ncc(cc1)F)=O)ccc2F)C3(CS(=O)(N(C)C(N)=N3)=O)C
OpenEye OEToolkits 2.0.4C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F
CACTVS 3.385CN1C(=N[C](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
CACTVS 3.385CN1C(=N[C@@](C)(C[S]1(=O)=O)c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N
OpenEye OEToolkits 2.0.4CC1(CS(=O)(=O)N(C(=N1)N)C)c2cc(ccc2F)NC(=O)c3ccc(cn3)F
FormulaC17 H17 F2 N5 O3 S
NameN-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
ChEMBLCHEMBL3301601
DrugBankDB12285
ZINCZINC000144542146
PDB chain5hu1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hu1 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.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S71 Q73 G74 D93 Y132 Q134 F169 I179 D289 G291 T292 T293
Binding residue
(residue number reindexed from 1)		S14 Q16 G17 D36 Y75 Q77 F112 I122 D232 G234 T235 T236
Annotation score1
Binding affinityMOAD: Ki=2.2nM
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:5hu1, PDBe:5hu1, PDBj:5hu1
PDBsum5hu1
PubMed27933948
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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