Structure of PDB 4b70 Chain A Binding Site BS01

Receptor Information
>4b70 Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLH
RYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANI
AAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNL
FSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQD
LKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFW
LGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDV
ATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGY
Ligand information
Ligand IDWM9
InChIInChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)/t17-/m0/s1
InChIKeyDAWFJSNCVYTRMO-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
ACDLabs 12.01Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C
OpenEye OEToolkits 1.9.2CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
OpenEye OEToolkits 1.9.2C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl
CACTVS 3.385C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3
FormulaC17 H17 Cl N2 O
Name(2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine
ChEMBL
DrugBank
ZINCZINC000095920533
PDB chain4b70 Chain A Residue 1503 [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]
PDB4b70 Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 D32 Y71 F108 I110 I118 D228 G230
Binding residue
(residue number reindexed from 1)		G12 Q13 G14 D33 Y72 F109 I111 I119 D216 G218
Annotation score1
Binding affinityMOAD: ic50=6.3uM
PDBbind-CN: -logKd/Ki=5.20,IC50=6.3uM
BindingDB: IC50=6300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D33 S36 N38 A40 Y72 D216 T219
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:4b70, PDBe:4b70, PDBj:4b70
PDBsum4b70
PubMed23126626
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

[Back to BioLiP]