Structure of PDB 5t1u Chain A Binding Site BS01

Receptor Information
>5t1u Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFA
VSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDP6U
InChIInChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
InChIKeyXKONRMXLBXCJAM-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
ACDLabs 12.01
OpenEye OEToolkits 2.0.5		CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
OpenEye OEToolkits 2.0.5C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
FormulaC16 H18 F5 N3 S
Name(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
ChEMBLCHEMBL4098403
DrugBank
ZINCZINC000584905685
PDB chain5t1u Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t1u Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G13 D32 Y71 F108 W115 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G17 D36 Y75 F112 W119 D223 G225 T226 T227
Annotation score1
Binding affinityMOAD: ic50=0.069uM
PDBbind-CN: -logKd/Ki=7.16,IC50=0.069uM
BindingDB: IC50=69nM
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 D223 T226
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:5t1u, PDBe:5t1u, PDBj:5t1u
PDBsum5t1u
PubMed27997172
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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