Structure of PDB 1f8e Chain A Binding Site BS02

Receptor Information
>1f8e Chain A (length=388) Species: 384509 (Influenza A virus (A/tern/Australia/G70C/1975(H11N9))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC
YGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND
PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN
ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
Ligand information
Ligand ID49A
InChIInChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyXDWUALXMEIYOQM-UFGQHTETSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CN)C(O)=O
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CN)C(NC(=O)C)C(C=1)N
FormulaC11 H19 N3 O6
Name4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
ChEMBLCHEMBL141088
DrugBank
ZINCZINC000005884077
PDB chain1f8e Chain A Residue 0 [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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PDB1f8e Analysis of inhibitor binding in influenza virus neuraminidase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 W178 E276 R292 R371 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 W98 E196 R212 R290 Y324
Annotation score1
Binding affinityMOAD: Ki=15uM
PDBbind-CN: -logKd/Ki=4.82,Ki=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E197 R212 R290 Y324
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:1f8e, PDBe:1f8e, PDBj:1f8e
PDBsum1f8e
PubMed11274459
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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