Structure of PDB 5enk Chain A Binding Site BS01

Receptor Information
>5enk 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 ID5QV
InChIInChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
InChIKeyUWUREBMKVJWTPP-PXNSSMCTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
CACTVS 3.385Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
FormulaC20 H19 F2 N5 O S
Name(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
ChEMBLCHEMBL3427251
DrugBank
ZINCZINC000221395115
PDB chain5enk Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5enk Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		G59 G61 L78 D80 Y119 T120 F156 D276 G278
Binding residue
(residue number reindexed from 1)		G13 G15 L32 D34 Y73 T74 F110 D218 G220
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8.0nM
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:5enk, PDBe:5enk, PDBj:5enk
PDBsum5enk
PubMed26985314
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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