Structure of PDB 4b7n Chain A Binding Site BS01

Receptor Information
>4b7n Chain A (length=386) Species: 1027873 (Influenza A virus (A/Netherlands/2631_1202/2010(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLAGNSSLCPVSGWAIYSKDNSIRIGSKGDVFVIREPFISCSPLECRTF
FLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSAS
ACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNRLRTQESECA
CVNGSCFTVMTDGPSDGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCY
PDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKT
GSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTG
TDNDFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPK
ENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID
Ligand information
Ligand IDZMR
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 12.01C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
FormulaC12 H20 N4 O7
NameZANAMIVIR;
4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-guanidino-Neu5Ac2en;
MODIFIED SIALIC ACID
ChEMBLCHEMBL222813
DrugBankDB00558
ZINCZINC000003918138
PDB chain4b7n Chain A Residue 601 [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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PDB4b7n H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis
Resolution2.84 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 W179 R225 E228 S247 E277 R293 R368 Y402
Binding residue
(residue number reindexed from 1)		R36 E37 D69 R70 W97 R143 E146 S165 E195 R211 R286 Y320
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.78,Ki=1.65nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E278 R293 R368 Y402
Catalytic site (residue number reindexed from 1) D69 E196 R211 R286 Y320
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0046761 viral budding from plasma membrane
Cellular Component
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0033644 host cell membrane
GO:0044423 virion component
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:4b7n, PDBe:4b7n, PDBj:4b7n
PDBsum4b7n
PubMed23028314
UniProtF8UU09

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