Structure of PDB 5nwe Chain A Binding Site BS03

Receptor Information
>5nwe 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]
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRT
FFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSA
SACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESEC
ACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYYYEECSC
YPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDK
TGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWT
GTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRP
KENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTIDK
Ligand information
Ligand IDG39
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyNENPYTRHICXVCS-YNEHKIRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
OpenEye OEToolkits 1.7.0CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CACTVS 3.370CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CACTVS 3.370CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
FormulaC14 H24 N2 O4
Name(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
Oseltamivir carboxylate
ChEMBLCHEMBL674
DrugBankDB02600
ZINCZINC000003929509
PDB chain5nwe Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nwe Kinetic, Thermodynamic, and Structural Analysis of Drug Resistance Mutations in Neuraminidase from the 2009 Pandemic Influenza Virus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E119 D151 R152 I223 E277 R293 R368 Y402
Binding residue
(residue number reindexed from 1)		E38 D70 R71 I142 E196 R212 R287 Y321
Annotation score1
Binding affinityMOAD: Kd=13200nM
PDBbind-CN: -logKd/Ki=4.88,Kd=13200nM
Enzymatic activity
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
GO:0046761 viral budding from plasma membrane
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:5nwe, PDBe:5nwe, PDBj:5nwe
PDBsum5nwe
PubMed29933553
UniProtC3W6G3

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