Structure of PDB 3l5f Chain A Binding Site BS01

Receptor Information
>3l5f 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 IDBDX
InChIInChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1
InChIKeySVQNYPQKWMFQJJ-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3
OpenEye OEToolkits 1.7.0[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3CCCCC3
CACTVS 3.352CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC3)C1=O
CACTVS 3.352CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O
FormulaC19 H33 N3 O
Name(2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one
ChEMBLCHEMBL583178
DrugBank
ZINCZINC000034417080
PDB chain3l5f 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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PDB3l5f Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L91 D93 G95 Y132 R189 D289 G291
Binding residue
(residue number reindexed from 1)		L34 D36 G38 Y75 R132 D232 G234
Annotation score1
Binding affinityMOAD: ic50=605nM
PDBbind-CN: -logKd/Ki=6.22,IC50=605nM
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:3l5f, PDBe:3l5f, PDBj:3l5f
PDBsum3l5f
PubMed20043696
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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