Structure of PDB 4m44 Chain E Binding Site BS01

Receptor Information
>4m44 Chain E (length=343) Species: 416659 (Influenza B virus (B/Yamanashi/166/1998)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTKTR
GKLCPTCLNCTDLDVALGRPMCVGVTPSAKASILHEVRPVTSGCFPIMHD
RTKIRQLPNLLRGYEKIRLSTQNVINAEKAPGGPYRLGTSGSCPNATSRS
GFFATMAWAVPKDNNKTATNPLTVEVPHICTKEEDQITVWGFHSDDKTQM
KNLYGDSNPQKFTSSANGVTTHYVSQIGGFPDQTEDGGLPQSGRIVVDYM
VQKPGKTGTIVYQRGILLPQKVWCASGRSKVIKGSLPLIGEADCLHEKYG
GLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAKLL
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 chain4m44 Chain R Residue 4 [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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PDB4m44 Structural basis for the divergent evolution of influenza B virus hemagglutinin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R136 T139 S140 G141 W158 D193 Q239
Binding residue
(residue number reindexed from 1)		R136 T139 S140 G141 W158 D195 Q241
Annotation score4
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:4m44, PDBe:4m44, PDBj:4m44
PDBsum4m44
PubMed24074573
UniProtA3DQM7

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