Structure of PDB 5kqf Chain A Binding Site BS01

Receptor Information
>5kqf Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQ
DLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGF
WLGEQLVCNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQS
STGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTL
DMEDCGYN
Ligand information
Ligand ID6WD
InChIInChI=1S/C15H14F2N4S/c1-15(11-3-2-10(16)4-12(11)17)5-13(22-14(18)21-15)9-6-19-8-20-7-9/h2-4,6-8,13H,5H2,1H3,(H2,18,21)/t13-,15-/m0/s1
InChIKeyAHFBBIPUKVCJEP-ZFWWWQNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(cc3F)F
CACTVS 3.385C[C]1(C[CH](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.5CC1(CC(SC(=N1)N)c2cncnc2)c3ccc(cc3F)F
CACTVS 3.385C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
FormulaC15 H14 F2 N4 S
Name(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
ChEMBLCHEMBL4444341
DrugBank
ZINCZINC000221397873
PDB chain5kqf Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5kqf Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		D80 Y119 F156 W163 D276 G278
Binding residue
(residue number reindexed from 1)		D34 Y73 F110 W117 D217 G219
Annotation score1
Binding affinityMOAD: ic50=0.31uM
PDBbind-CN: -logKd/Ki=6.51,IC50=0.31uM
BindingDB: IC50=310nM
Enzymatic activity
Catalytic site (original residue number in PDB) D80 S83 N85 A87 Y119 D276 T279
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D217 T220
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:5kqf, PDBe:5kqf, PDBj:5kqf
PDBsum5kqf
PubMed27559936
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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