Structure of PDB 4nrk Chain A Binding Site BS01

Receptor Information
>4nrk Chain A (length=340) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTRSHFANLKGTQTR
GKLCPNCFNCTDLDVALGRPKCMGNIPSAKVSILHEVKPVTSGCYPIMHD
RTKIRQLPNLLRGYENIRLSTSNVINTETAPGGPYKVGTSGSCPNVTNGN
GFFNTMAWVIPKDNNKIAINPVTVEVPYICSEGEDQITVWGFHSDDKTQM
ERLYGDSNPQKFTSSANGVTTHYVSQIGGFPNQTEDEGLKQSGRIVVDYM
VQKPGKTGTIVYQRGILLPQKVWCASGRSKVIKGSLPLIGEADCLHEKYG
GLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPA
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)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)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain4nrk Chain K Residue 3 [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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PDB4nrk The roles of hemagglutinin Phe-95 in receptor binding and pathogenicity of influenza B virus.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		Y95 T139 S140 G141 W158 D195 Q241
Binding residue
(residue number reindexed from 1)		Y95 T139 S140 G141 W158 D195 Q241
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.62,Kd=24nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046789 host cell surface receptor binding
Biological Process
GO:0019064 fusion of virus membrane with host plasma membrane
Cellular Component
GO:0019031 viral envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nrk, PDBe:4nrk, PDBj:4nrk
PDBsum4nrk
PubMed24503069
UniProtP03460|HEMA_INBLE Hemagglutinin (Gene Name=HA)

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