Structure of PDB 4mwx Chain A Binding Site BS02

Receptor Information
>4mwx 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]
RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSC
YGERTGITCTCKDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPND
PNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPN
ALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL
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 chain4mwx Chain A Residue 513 [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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PDB4mwx Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses
Resolution1.801 Å
Binding residue
(original residue number in PDB)		R119 E120 D152 R153 W180 R226 E229 A248 E278 K294 R372 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 W98 R144 E147 A166 E196 K212 R290 Y324
Annotation score1
Binding affinityMOAD: ic50=75.7nM
PDBbind-CN: -logKd/Ki=7.12,IC50=75.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D152 E279 K294 R372 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:4mwx, PDBe:4mwx, PDBj:4mwx
PDBsum4mwx
PubMed24165891
UniProtA0A067Y7N7

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