Structure of PDB 2wr2 Chain B Binding Site BS01

Receptor Information
>2wr2 Chain B (length=490) Species: 11309 (unidentified influenza virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQICIGYHANNSTEKVDTILERNVTVTHAKDILEKTHNGKLCRLSGIPPL
ELGDCSIAGWLLGNPECDRLLSVPEWSYIVEKENPVNGLCYPGSFNDYEE
LKHLITSVTHFEKVKILPRDQWTQHTTTGGSRACAVLDNPSFFRNMVLTK
KGSNYPIAKRSYNNTSGEQMLIIWGIHHPNDDAEQRTLYQNVGTYVSVGT
STLNKRSIPEIATRPKVNGQGGRMEFSWTLLETWDVINFESTGNLIAPEY
GFKISKRGSSGIMKTEKTLENCETKCQTPLGAINTTLPFHNIHPLTIGEC
PKYVKSDRLVLATGLRNVPQIGLFGAIAGFIEGGWQGMVDGWYGYHHSND
QGSGYAADKESTQKAFDGITNKVNSVIEKMNTQFEAVGKEFSNLERRLEN
LNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYDKVRMQLRDN
VKELGNGCFEFYHKCDDECMNSVKNGTYDYPKYEEESKAA
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 chain2wr2 Chain D 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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PDB2wr2 From the Cover: Structures of Receptor Complexes Formed by Hemagglutinins from the Asian Influenza Pandemic of 1957.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y95 G133 G134 S135 R136 H182 E189 L193 Q225
Binding residue
(residue number reindexed from 1)		Y91 G129 G130 S131 R132 H177 E184 L188 Q220
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.1.53: sialate O-acetylesterase.
Gene Ontology
Molecular Function
GO:0001681 sialate O-acetylesterase activity
GO:0046789 host cell surface receptor binding
Biological Process
GO:0019062 virion attachment to host cell
GO:0019064 fusion of virus membrane with host plasma membrane
GO:0039654 fusion of virus membrane with host endosome membrane
GO:0046718 symbiont entry into host cell
GO:0046761 viral budding from plasma membrane
GO:0075512 clathrin-dependent endocytosis of virus by host cell
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0019031 viral envelope
GO:0020002 host cell plasma membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wr2, PDBe:2wr2, PDBj:2wr2
PDBsum2wr2
PubMed19805083
UniProtD0VWP8

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