Structure of PDB 6g01 Chain A Binding Site BS03

Receptor Information
>6g01 Chain A (length=387) Species: 649885 (Influenza A virus (A/Texas/17/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRT
FFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSA
SACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESEC
ACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSC
YPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDK
TGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWT
GTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRP
KENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID
Ligand information
Ligand IDEEW
InChIInChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1
InChIKeyPYXVXICPPTUQQZ-BFHYXJOUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
OpenEye OEToolkits 2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OC
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OC
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OC
FormulaC14 H27 N2 O5 P
Name[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
ChEMBLCHEMBL3969277
DrugBank
ZINC
PDB chain6g01 Chain A Residue 503 [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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PDB6g01 DNA-linked inhibitor antibody assay (DIANA) as a new method for screening influenza neuraminidase inhibitors.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 R225 E277 R293 N295 R368 Y402
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 R144 E196 R212 N214 R287 Y321
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.41,Ki=39nM
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

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6g01, PDBe:6g01, PDBj:6g01
PDBsum6g01
PubMed30404922
UniProtC6KP13

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