Structure of PDB 1nnb Chain A Binding Site BS02

Receptor Information
>1nnb 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 IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain1nnb Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nnb Three-dimensional structure of influenza A N9 neuraminidase and its complex with the inhibitor 2-deoxy 2,3-dehydro-N-acetyl neuraminic acid.
Resolution2.8 Å
Binding residue
(original residue number in PDB)
R119 D152 R153 A248 E278 E279 R294 R372 Y406
Binding residue
(residue number reindexed from 1)
R36 D69 R70 A165 E195 E196 R211 R289 Y323
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Ki=10uM
BindingDB: IC50=13000nM
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

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Biological Process

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Cellular Component
External links
PDB RCSB:1nnb, PDBe:1nnb, PDBj:1nnb
PDBsum1nnb
PubMed8371267
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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