Structure of PDB 2qu2 Chain A Binding Site BS01

Receptor Information
>2qu2 Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVII
VRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASS
TEKFPDGFWLGEQLVCWAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDE
FRTAAVEGPFVDCG
Ligand information
Ligand ID251
InChIInChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
InChIKeyWVLDNAVUCUAGDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
CACTVS 3.341NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
ACDLabs 10.04O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1)c3ccccc3
FormulaC19 H18 N4 O
NameN-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
ChEMBLCHEMBL217068
DrugBankDB06930
ZINCZINC000014962105
PDB chain2qu2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qu2 Thiophene substituted acylguanidines as BACE1 inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D94 G96 S97 W138 F170 W177 I180 R190 D290
Binding residue
(residue number reindexed from 1)		D35 G37 S38 W79 F111 W118 I121 R131 D225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.43,IC50=3.7uM
BindingDB: IC50=3700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 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:2qu2, PDBe:2qu2, PDBj:2qu2
PDBsum2qu2
PubMed17761418
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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