Structure of PDB 3inf Chain A Binding Site BS01

Receptor Information
>3inf 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
LHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR
VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE
KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY
LRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACDEFR
TAAVEGPFVTEDCGYNI
Ligand information
Ligand IDX45
InChIInChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1
InChIKeyTWVGNKMRZLBNOD-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
CACTVS 3.352COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4
ACDLabs 11.02O=C2N(C(=NC2(c1cc(c(OC)cc1)C)c4cccc(c3cccnc3)c4)N)C
FormulaC23 H22 N4 O2
Name(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
ChEMBLCHEMBL1236759
DrugBank
ZINCZINC000045245214
PDB chain3inf 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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PDB3inf Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
Resolution1.852 Å
Binding residue
(original residue number in PDB)		G73 G75 D94 S97 Y133 W138 F170 I172 W177 I180 D290 G292
Binding residue
(residue number reindexed from 1)		G14 G16 D35 S38 Y74 W76 F108 I110 W115 I118 D223 G225
Annotation score1
Binding affinityMOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
BindingDB: IC50=40nM,EC50=120nM
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 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:3inf, PDBe:3inf, PDBj:3inf
PDBsum3inf
PubMed19968289
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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