Structure of PDB 2htw Chain A Binding Site BS01

Receptor Information
>2htw Chain A (length=388) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIHYSSGKDLCPVKGWAPLSKDNGIRIGSRGEVFVIREPFISCSINECRT
FFLTQGALLNDKHSNGTVKDRSPFRTLMSCPIGVAPSPSNSRFESVAWSA
TACSDGPGWLTIGITGPDATAVAVLKYNGIITDTLKSWKGNIMRTQESEC
VCQDEFCYTLITDGPSDAQAFYKILKIKKGKIVSVKDVDAPGFHFEECSC
YPSGENVECVCRDNWRGSNRPWIRFNSDLDYQIGYVCSGVFGDNPRPMDS
TGSCNSPINNGKGRYGVKGFSFRYGDGVWIGRTKSLESRSGFEMVWDANG
WVSTDKDSNGVQDIIDNDNWSGYSGSFSIRGETTGRNCTVPCFWVEMIRG
QPKEKTIWTSGSSIAFCGVNSDTTGWSWPDGALLPFDI
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 chain2htw Chain A Residue 1850 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2htw The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		E119 D151 R152 W178 R224 E276 R292 N294 R371 Y406
Binding residue
(residue number reindexed from 1)		E38 D70 R71 W98 R144 E196 R212 N214 R289 Y323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E197 R212 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
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:2htw, PDBe:2htw, PDBj:2htw
PDBsum2htw
PubMed16915235
UniProtQ6XV46

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