Structure of PDB 5mco Chain A Binding Site BS02

Receptor Information
>5mco Chain A (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAA
PHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNV
TVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQ
THVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVII
VRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASS
TEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQ
QYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIG
FAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand IDBSD
InChIInChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
InChIKeyHIQWWDCRULXYDF-SWROZOJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)[N@@](C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O
CACTVS 3.341COc1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccccc4)N(C)[S](C)(=O)=O)c1
CACTVS 3.341COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccccc4)N(C)[S](C)(=O)=O)c1
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O
ACDLabs 10.04O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(Cc3ccccc3)C(O)CNCc4cc(OC)ccc4)C)C
FormulaC36 H42 N4 O6 S
NameN-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
ChEMBLCHEMBL403268
DrugBank
ZINCZINC000029037415
PDB chain5mco Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5mco Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		G72 Q73 G74 L91 D93 G95 Y132 T133 Q134 F169 W176 D289 G291 T292 T293 N294 R296
Binding residue
(residue number reindexed from 1)		G18 Q19 G20 L37 D39 G41 Y78 T79 Q80 F115 W122 D225 G227 T228 T229 N230 R232
Annotation score1
Binding affinityBindingDB: IC50=1nM,Ki=1.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D39 S42 N44 A46 Y78 D225 T228
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:5mco, PDBe:5mco, PDBj:5mco
PDBsum5mco
PubMed28923680
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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