Structure of PDB 3ohf Chain B Binding Site BS01

Receptor Information
>3ohf Chain B (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWY
YEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSI
KAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRI
TILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRA
RKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID3HF
InChIInChI=1S/C36H46N4O4/c1-4-6-20-39(21-7-5-2)36(43)40-26-31(30-18-11-12-19-33(30)40)35(42)38-32(23-27-14-9-8-10-15-27)34(41)25-37-24-28-16-13-17-29(22-28)44-3/h8-19,22,26,32,34,37,41H,4-7,20-21,23-25H2,1-3H3,(H,38,42)/t32-,34+/m0/s1
InChIKeyJPMPCSZOVMUPRZ-UZNNEEJFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c1ccccc1n(c2)C(=O)N(CCCC)CCCC)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O
CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3)c4ccccc14
FormulaC36 H46 N4 O4
NameN~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide
ChEMBL
DrugBank
ZINCZINC000066157049
PDB chain3ohf Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ohf Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G59 G61 L78 D80 G82 Y119 T120 Q121 F156 Y246 D276 G278 T279 T280 R283
Binding residue
(residue number reindexed from 1)		G13 G15 L32 D34 G36 Y73 T74 Q75 F110 Y200 D230 G232 T233 T234 R237
Annotation score1
Binding affinityMOAD: ic50=94nM
Enzymatic activity
Catalytic site (original residue number in PDB) D80 S83 N85 A87 Y119 D276 T279
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D230 T233
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:3ohf, PDBe:3ohf, PDBj:3ohf
PDBsum3ohf
PubMed21078556
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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