Structure of PDB 3s7m Chain A Binding Site BS01

Receptor Information
>3s7m 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]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVI
IVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAAS
STEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILP
QQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACH
VHDEFRTAAVEGPFVTLDCGY
Ligand information
Ligand ID532
InChIInChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1
InChIKeyAOGBXAFIKRFUPJ-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
OpenEye OEToolkits 1.7.2CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
CACTVS 3.370CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
OpenEye OEToolkits 1.7.2CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
ACDLabs 12.01O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
FormulaC19 H16 N4 O S
Name(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one;
WAY-253284
ChEMBL
DrugBank
ZINCZINC000034803241
PDB chain3s7m Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s7m New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G73 Q74 G75 L92 D94 Y133 F170 I172 W177 I180 D290 G292
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 L33 D35 Y74 F111 I113 W118 I121 D226 G228
Annotation score1
Binding affinityMOAD: ic50=0.06uM
PDBbind-CN: -logKd/Ki=8.00,IC50=0.01uM
BindingDB: IC50=60nM,EC50=420nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D226 T229
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:3s7m, PDBe:3s7m, PDBj:3s7m
PDBsum3s7m
PubMed21835615
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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