Structure of PDB 4wy1 Chain A Binding Site BS01

Receptor Information
>4wy1 Chain A (length=394) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGF
AVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH
Ligand information
Ligand ID3VO
InChIInChI=1S/C13H14F2N2OS/c14-9-1-2-10(11(15)5-9)13-7-18-4-3-8(13)6-19-12(16)17-13/h1-2,5,8H,3-4,6-7H2,(H2,16,17)/t8-,13-/m0/s1
InChIKeyCUNQNADGWRXYCV-SDBXPKJASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C]2(COCC[CH]2CS1)c3ccc(F)cc3F
ACDLabs 12.01Fc1ccc(c(F)c1)C32N=C(SCC3CCOC2)N
CACTVS 3.385NC1=N[C@]2(COCC[C@H]2CS1)c3ccc(F)cc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)C23COCCC2CSC(=N3)N
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)[C@]23COCC[C@H]2CSC(=N3)N
FormulaC13 H14 F2 N2 O S
Name(4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBLCHEMBL3414706
DrugBank
ZINCZINC000169711625
PDB chain4wy1 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wy1 Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L30 D32 Y71 F108 W115 D228 G230
Binding residue
(residue number reindexed from 1)		L32 D34 Y73 F110 W117 D224 G226
Annotation score1
Binding affinityMOAD: ic50=5.1uM
PDBbind-CN: -logKd/Ki=5.29,IC50=5.1uM
BindingDB: IC50=5100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D224 T227
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:4wy1, PDBe:4wy1, PDBj:4wy1
PDBsum4wy1
PubMed25695670
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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