Structure of PDB 2qwd Chain A Binding Site BS02

Receptor Information
>2qwd 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]
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC
YGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND
PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN
ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
Ligand information
Ligand ID4AM
InChIInChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyNKENBBIXEGPQLS-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N
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)N
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(C=1)N
FormulaC11 H18 N2 O7
Name4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-amino-Neu5Ac2en
ChEMBLCHEMBL52270
DrugBankDB03321
ZINCZINC000005884083
PDB chain2qwd Chain A Residue 800 [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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PDB2qwd Drug design against a shifting target: a structural basis for resistance to inhibitors in a variant of influenza virus neuraminidase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 W178 A246 E276 K292 R371 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 W98 A166 E196 K212 R290 Y324
Annotation score1
Binding affinityMOAD: Ki=14uM
PDBbind-CN: -logKd/Ki=4.85,Ki=14uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 K292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E197 K212 R290 Y324
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
View graph for
Cellular Component
External links
PDB RCSB:2qwd, PDBe:2qwd, PDBj:2qwd
PDBsum2qwd
PubMed9655825
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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