Structure of PDB 4djv Chain A Binding Site BS01

Receptor Information
>4djv Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand ID0KM
InChIInChI=1S/C23H21N3O2/c1-26-21(27)23(25-22(26)24,18-10-4-3-5-11-18)19-12-6-8-16(14-19)17-9-7-13-20(15-17)28-2/h3-15H,1-2H3,(H2,24,25)/t23-/m1/s1
InChIKeyLRYKHTDVFXMHEH-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)c4cccc(c4)OC
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4cccc(c4)OC
ACDLabs 12.01O=C3N(C(=[N@H])NC3(c2cc(c1cccc(OC)c1)ccc2)c4ccccc4)C
CACTVS 3.370COc1cccc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)c4ccccc4
CACTVS 3.370COc1cccc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)c4ccccc4
FormulaC23 H21 N3 O2
Name(2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one
ChEMBLCHEMBL2011981
DrugBank
ZINCZINC000035859016
PDB chain4djv Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4djv Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Q73 G74 L91 D93 S96 Y132 W137 F169 I171 W176 I179 D289 S290 G291 T292
Binding residue
(residue number reindexed from 1)		Q16 G17 L34 D36 S39 Y75 W80 F112 I114 W119 I122 D232 S233 G234 T235
Annotation score1
Binding affinityMOAD: Ki=0.19uM
PDBbind-CN: -logKd/Ki=6.72,Ki=0.19uM
BindingDB: IC50=392nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235
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:4djv, PDBe:4djv, PDBj:4djv
PDBsum4djv
PubMed22390835
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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