Structure of PDB 1inh Chain A Binding Site BS03

Receptor Information
>1inh 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 IDST6
InChIInChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
InChIKeyFJGXEWVOOHZQDN-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
CACTVS 3.341CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
FormulaC11 H14 N3 O4
Name4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
ChEMBL
DrugBankDB02829
ZINC
PDB chain1inh Chain A Residue 471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1inh Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 W178 E276 E277 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 W97 E195 E196 Y325
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.30,IC50=5mM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1inh, PDBe:1inh, PDBj:1inh
PDBsum1inh
PubMed7650674
UniProtP06820|NRAM_I67A0 Neuraminidase (Gene Name=NA)

[Back to BioLiP]