Structure of PDB 5kr8 Chain A Binding Site BS01

Receptor Information
>5kr8 Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEING
QDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDG
FWLGEQLVCNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQ
SSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVT
LDMEDCGYN
Ligand information
Ligand ID6WE
InChIInChI=1S/C16H17F2N3OS/c1-8-14(9(2)22-21-8)13-7-16(3,20-15(19)23-13)11-5-4-10(17)6-12(11)18/h4-6,13H,7H2,1-3H3,(H2,19,20)/t13-,16-/m0/s1
InChIKeyXCTPNVXKKHOANI-BBRMVZONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.5Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3ccc(cc3F)F
OpenEye OEToolkits 2.0.5Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3ccc(cc3F)F
CACTVS 3.385Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3ccc(F)cc3F
FormulaC16 H17 F2 N3 O S
Name(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
ChEMBLCHEMBL4551234
DrugBank
ZINCZINC000220036741
PDB chain5kr8 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kr8 Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
Resolution2.118 Å
Binding residue
(original residue number in PDB)		D80 Y119 T120 Q121 F156 W163 I166 D276 G278
Binding residue
(residue number reindexed from 1)		D34 Y73 T74 Q75 F110 W117 I120 D218 G220
Annotation score1
Binding affinityMOAD: ic50=150nM
PDBbind-CN: -logKd/Ki=6.82,IC50=0.15uM
BindingDB: IC50=150nM
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 D218 T221
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:5kr8, PDBe:5kr8, PDBj:5kr8
PDBsum5kr8
PubMed27559936
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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