Structure of PDB 1b9s Chain A Binding Site BS02

Receptor Information
>1b9s Chain A (length=390) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKE
CRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAA
WSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQE
SACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEE
CTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTP
RPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMG
MELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIG
IEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
Ligand information
Ligand IDFDI
InChIInChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUSKXJFHTBQWXCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC
CACTVS 3.341CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O
FormulaC15 H20 N2 O4
Name4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
ChEMBL
DrugBankDB07762
ZINCZINC000002047891
PDB chain1b9s Chain A Residue 468 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b9s Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R116 D149 R223 R292 R374 Y409
Binding residue
(residue number reindexed from 1)		R40 D73 R147 R216 R298 Y333
Annotation score1
Binding affinityMOAD: ic50>667uM
PDBbind-CN: -logKd/Ki=3.18,IC50>667uM
BindingDB: IC50=670000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 E276 R292 R374 Y409
Catalytic site (residue number reindexed from 1) D73 E200 R216 R298 Y333
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1b9s, PDBe:1b9s, PDBj:1b9s
PDBsum1b9s
PubMed10547289
UniProtP03474|NRAM_INBLE Neuraminidase (Gene Name=NA)

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