Structure of PDB 1inf Chain A Binding Site BS02

Receptor Information
>1inf Chain A (length=390) Species: 11520 (Influenza B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKE
CRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAA
WSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQE
SACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEE
CTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTP
RPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMG
MELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIG
IEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
Ligand information
Ligand IDST4
InChIInChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)
InChIKeyHIXHCUDMJUERSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O
ACDLabs 10.04O=C(O)c1cc(NC(N)N)c(cc1)NC(=O)C
FormulaC10 H14 N4 O3
Name4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
ChEMBL
DrugBankDB03342
ZINCZINC000019328706
PDB chain1inf Chain A Residue 471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1inf Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R116 E117 D149 W177 R223 E275 E276 R292 R374 Y409
Binding residue
(residue number reindexed from 1)		R40 E41 D73 W101 R147 E199 E200 R216 R298 Y333
Annotation score1
Binding affinityMOAD: ic50=10uM
PDBbind-CN: -logKd/Ki=5.00,IC50=10uM
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:1inf, PDBe:1inf, PDBj:1inf
PDBsum1inf
PubMed7650674
UniProtP03474|NRAM_INBLE Neuraminidase (Gene Name=NA)

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