Structure of PDB 4rce Chain A Binding Site BS01

Receptor Information
>4rce Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYK
FAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVE
GPFVTLDMEDCGYN
Ligand information
Ligand ID3LN
InChIInChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
InChIKeyCHZHWZAKWGFQNL-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
CACTVS 3.385CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5
ACDLabs 12.01O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)(C)C)c5
OpenEye OEToolkits 1.7.6CC(C)(C)COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
CACTVS 3.385CC(C)(C)COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cncnc5
FormulaC24 H24 N4 O3
Name(4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
ChEMBLCHEMBL3354688
DrugBank
ZINCZINC000117777532
PDB chain4rce 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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PDB4rce Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 Y71 F108 I118 D228 G230
Binding residue
(residue number reindexed from 1)		G13 Q14 G15 L32 D34 Y73 F110 I120 D220 G222
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=25nM
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 D220 T223
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:4rce, PDBe:4rce, PDBj:4rce
PDBsum4rce
PubMed25389560
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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