Structure of PDB 3ivh Chain A Binding Site BS01

Receptor Information
>3ivh Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEV
IIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAA
SSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITIL
PQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYNI
Ligand information
Ligand ID1LI
InChIInChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKeyRJXIEHBFRZLGTH-IZZNHLLZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C
ACDLabs 11.02Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2cccc(c2)C(C)(C)C)CCCCC3
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O
CACTVS 3.352CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C
FormulaC28 H38 F2 N2 O2
NameN-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
ChEMBLCHEMBL571860
DrugBank
ZINCZINC000036413296
PDB chain3ivh Chain A Residue 1 [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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PDB3ivh Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D93 G95 S96 Y132 T133 F169 Y259 I287 D289 G291
Binding residue
(residue number reindexed from 1)		D35 G37 S38 Y74 T75 F111 Y197 I225 D227 G229
Annotation score1
Binding affinityMOAD: ic50=47nM
PDBbind-CN: -logKd/Ki=7.33,IC50=47nM
BindingDB: IC50=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D227 T230
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:3ivh, PDBe:3ivh, PDBj:3ivh
PDBsum3ivh
PubMed19811916
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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