Structure of PDB 1xog Chain A Binding Site BS01

Receptor Information
>1xog Chain A (length=387) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFY
ALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSST
SCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECV
CHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCY
GERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDP
TVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNA
LTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRP
KEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
Ligand information
Ligand IDABW
InChIInChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1
InChIKeyMUJPWSPVNZGJOW-WRWGMCAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1C[CH](O[CH]1[CH](CC(C)C)NC(C)=O)C(O)=O
CACTVS 3.341COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C1C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O)OC)NC(=O)C
ACDLabs 10.04O=C(NC(C1OC(C(=O)O)CC1C(=O)OC)CC(C)C)C
FormulaC14 H23 N O6
Name5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID
ChEMBLCHEMBL183817
DrugBankDB03257
ZINCZINC000005962783
PDB chain1xog Chain A Residue 1000 [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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PDB1xog Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E120 D152 R153 W180 E278 R294 R372 Y406
Binding residue
(residue number reindexed from 1)		E37 D69 R70 W97 E195 R211 R289 Y323
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.39,IC50=410nM
Enzymatic activity
Catalytic site (original residue number in PDB) D152 E279 R294 R372 Y406
Catalytic site (residue number reindexed from 1) D69 E196 R211 R289 Y323
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:1xog, PDBe:1xog, PDBj:1xog
PDBsum1xog
PubMed15582424
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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