Structure of PDB 1ing Chain A Binding Site BS02

Receptor Information
>1ing Chain A (length=388) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPVKCYQ
FALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSS
SCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECV
CINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLAGSAQHVEECSCY
PRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDR
SSNSNCRDPNNERGTQGVKGWAFDNGNDLWMGRTISKDLRSGYETFKVIG
GWSTPNSKSQINRQVIVDSDNRSGYSGIFSVEGKSCINRCFYVELIRGRK
QETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI
Ligand information
Ligand IDST5
InChIInChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)
InChIKeyCRHJDPGLFDNPOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)CO
CACTVS 3.341CC(=O)Nc1ccc(cc1NC(=O)CO)C(O)=O
FormulaC11 H12 N2 O5
Name4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
ChEMBLCHEMBL327097
DrugBankDB04565
ZINCZINC000003581157
PDB chain1ing 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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PDB1ing Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D151 R152 A246 E276 R371 Y406
Binding residue
(residue number reindexed from 1)		D70 R71 A165 E195 R290 Y325
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.00,IC50>10mM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E196 R211 R290 Y325
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
GO:0046761 viral budding from plasma membrane
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ing, PDBe:1ing, PDBj:1ing
PDBsum1ing
PubMed7650674
UniProtP06820|NRAM_I67A0 Neuraminidase (Gene Name=NA)

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