Structure of PDB 3ine Chain A Binding Site BS01

Receptor Information
>3ine Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTKWEGELGTDLVSIPHGPNVTVRANI
AAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNL
FSLQLCGAGFLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFR
TAAVEGPFVTMEDCGYN
Ligand information
Ligand IDX17
InChIInChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1
InChIKeyHZIOSWLCMNAEBB-HJBSZYCQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
ACDLabs 11.02O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
CACTVS 3.352COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
CACTVS 3.352COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
FormulaC22 H29 N3 O2
Name(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
ChEMBL
DrugBank
ZINC
PDB chain3ine Chain A Residue 1 [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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PDB3ine Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
Resolution1.996 Å
Binding residue
(original residue number in PDB)		L92 D94 S97 Y133 W138 F170 W177 D290
Binding residue
(residue number reindexed from 1)		L33 D35 S38 Y74 W77 F109 W116 D222
Annotation score1
Binding affinityMOAD: ic50=0.17uM
PDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
BindingDB: EC50=130nM,IC50=170nM
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 D222 T225
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:3ine, PDBe:3ine, PDBj:3ine
PDBsum3ine
PubMed19968289
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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