Structure of PDB 4i0j Chain A Binding Site BS04

Receptor Information
>4i0j Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHV
HDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
Ligand information
Ligand ID842
InChIInChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1
InChIKeyQXNFPOMRKODYSK-IZZNHLLZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)n4cccn4)O
CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)n4cccn4)O
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4
FormulaC27 H32 F2 N4 O2
NameN-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
ChEMBLCHEMBL572081
DrugBank
ZINCZINC000045286908
PDB chain4i0j Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i0j SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors
Resolution1.99 Å
Binding residue
(original residue number in PDB)		D93 G95 V130 P131 Y132 T133 F169 Y259 I287 D289 G291 T390
Binding residue
(residue number reindexed from 1)		D36 G38 V73 P74 Y75 T76 F112 Y192 I220 D222 G224 T318
Annotation score1
Binding affinityBindingDB: IC50=59nM
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 D222 T225
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:4i0j, PDBe:4i0j, PDBj:4i0j
PDBsum4i0j
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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