Structure of PDB 4i0i Chain C Binding Site BS01

Receptor Information
>4i0i Chain C (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPLNASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVI
IVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAAS
STEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILP
QQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID957
InChIInChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyYEGCCSKZPHGALE-LEWJYISDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc(cs3)CC(C)(C)C)O
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC2)c3cc(cs3)CC(C)(C)C)O
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(C)C)c3
CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3
FormulaC24 H32 F2 N2 O2 S
NameN-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
ChEMBLCHEMBL1230648
DrugBank
ZINCZINC000058655658
PDB chain4i0i Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i0i SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D38 G40 V75 P76 Y77 T78 F114 D234 G236
Binding residue
(residue number reindexed from 1)		D35 G37 V72 P73 Y74 T75 F111 D226 G228
Annotation score1
Binding affinityBindingDB: IC50=470nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 A45 Y77 D234 T237
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D226 T229
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:4i0i, PDBe:4i0i, PDBj:4i0i
PDBsum4i0i
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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