Structure of PDB 1vcj Chain A Binding Site BS01

Receptor Information
>1vcj Chain A (length=389) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKEC
RHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAW
SGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQES
ACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEEC
TCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPR
PDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGM
ELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGI
EMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
Ligand information
Ligand IDIBA
InChIInChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyZEZFFRWWHKSMEB-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)O
ACDLabs 10.04O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC
OpenEye OEToolkits 1.5.0CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(=O)O
CACTVS 3.341CCC(CC)Nc1cc(ccc1N2C(=O)CC[C]2(CN)CO)C(O)=O
CACTVS 3.341CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O
FormulaC18 H27 N3 O4
Name4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID;
1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE
ChEMBL
DrugBank
ZINCZINC000003639975
PDB chain1vcj Chain A Residue 1 [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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PDB1vcj A benzoic acid inhibitor induces a novel conformational change in the active site of Influenza B virus neuraminidase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R116 E117 D149 R150 W177 E226 E276 R292 R374 Y409
Binding residue
(residue number reindexed from 1)		R39 E40 D72 R73 W100 E149 E199 R215 R297 Y332
Annotation score1
Binding affinityMOAD: ic50=26uM
PDBbind-CN: -logKd/Ki=4.59,IC50=26uM
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vcj, PDBe:1vcj, PDBj:1vcj
PDBsum1vcj
PubMed15159560
UniProtP03474|NRAM_INBLE Neuraminidase (Gene Name=NA)

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