Structure of PDB 3san Chain A Binding Site BS02

Receptor Information
>3san Chain A (length=394) Species: 385582 (Influenza A virus (A/duck/Alberta/60/1976(H12N5))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEFLNNTEPLCNVSGFAIVSKDNGIRIGSRGHVFVIREPFVACGPTECRT
FFLTQGALLNDKHSNNTVKDRSPYRALMSVPLGSSPNAYQAKFESVAWSA
TACHDGKKWLAVGISGADDDAYAVIHYGGMPTDVVRSWRKQILRTQESSC
VCMNGNCYWVMTDGPANSQASYKIFKSHEGMVTNEREVSFQGGHIEECSC
YPNLGKVECVCRDNWNGMNRPILIFDEDLDYEVGYLCAGIPTDTPRVQDS
SFTGSCTNAVGGSGTNNYGVKGFGFRQGNSVWAGRTVSISSRSGFEILLI
EDGWIRTSKTIVKKVEVLNNKNWSGYSGAFTIPITMTSKQCLVPCFWLEM
IRGKPEERTSIWTSSSSTVFCGVSSEVPGWSWDDGAILPFDIDK
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 chain3san Chain A Residue 901 [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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PDB3san Influenza a virus n5 neuraminidase has an extended 150-cavity
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 W178 E227 A246 E276 R292 R371 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 R71 W98 E147 A166 E196 R212 R292 Y326
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E197 R212 R292 Y326
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:3san, PDBe:3san, PDBj:3san
PDBsum3san
PubMed21653672
UniProtA1ILL9

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