Structure of PDB 5t1w Chain A Binding Site BS01

Receptor Information
>5t1w Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID74B
InChIInChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
InChIKeyKXRWMDHPUURSND-USBNGQNGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F
OpenEye OEToolkits 2.0.5c1c(c(cc(c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F)CNCC(F)(F)F
CACTVS 3.385NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
ACDLabs 12.01O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF
FormulaC17 H19 F6 N3 O S
Name(4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBLCHEMBL3673194
DrugBank
ZINCZINC000147752806
PDB chain5t1w Chain A Residue 401 [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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PDB5t1w Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 Y71 F108 W115 D228 G230
Binding residue
(residue number reindexed from 1)		G15 Q16 G17 L34 D36 Y75 F112 W119 D221 G223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,IC50=0.077uM
BindingDB: IC50=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D221 T224
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:5t1w, PDBe:5t1w, PDBj:5t1w
PDBsum5t1w
PubMed27997172
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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