Structure of PDB 4dus Chain A Binding Site BS01

Receptor Information
>4dus Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCY
KFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAV
EGPFVTLDMEDCGYN
Ligand information
Ligand ID0MP
InChIInChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
InChIKeyFBJQDUYQPYABBR-CCDWMCETSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
CACTVS 3.370CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
FormulaC28 H38 F N3 O3
NameN-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
ChEMBLCHEMBL2030997
DrugBank
ZINCZINC000084671119
PDB chain4dus Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4dus A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D32 G34 P70 Y71 T72 F108 D228 G230 V332
Binding residue
(residue number reindexed from 1)		D34 G36 P72 Y73 T74 F110 D219 G221 V312
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D219 T222
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4dus, PDBe:4dus, PDBj:4dus
PDBsum4dus
PubMed24900403
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]