Structure of PDB 1b9t Chain A Binding Site BS02

Receptor Information
>1b9t 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 IDRAI
InChIInChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
InChIKeyIRNYFKBSAARAHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO
ACDLabs 10.04O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(=[N@H])N
CACTVS 3.341NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
FormulaC14 H18 N4 O5
Name1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
ChEMBLCHEMBL308497
DrugBank
ZINCZINC000002047890
PDB chain1b9t Chain A Residue 468 [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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PDB1b9t Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R116 E117 D149 R150 E226 E275 E276 R292 R374 Y409
Binding residue
(residue number reindexed from 1)		R40 E41 D73 R74 E150 E199 E200 R216 R298 Y333
Annotation score1
Binding affinityMOAD: ic50=8uM
PDBbind-CN: -logKd/Ki=5.10,IC50=8uM
BindingDB: IC50=8000nM
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:1b9t, PDBe:1b9t, PDBj:1b9t
PDBsum1b9t
PubMed10547289
UniProtP03474|NRAM_INBLE Neuraminidase (Gene Name=NA)

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