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Receptor Information

>3o9k Chain A (length=387) Species: 385580 (Influenza A virus (A/duck/Ukraine/1/1963(H3N8))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TYMNNTEAICDAKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTF
FLTQGSLLNDKHSNGTVKDRSPFRTLMSVEVGQSPNVYQARFEAVAWSAT
ACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVVNSWAGDILRTQESSCT
CIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQTDISFNGGHIEECSCY
PNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDTQ
FTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGW
TQTSKEQIRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGK
PEEKTIWTSSSSIVMCGVDYEVADWSWHDGAILPFDI

Ligand ID

ETT

InChI

InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1

InChIKey

CCPSTGRFUHTVNN-ZSEVYCOTSA-N

SMILES

Software	SMILES
CACTVS 3.370	CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)O)O)C(=O)O
CACTVS 3.370	CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc2
ACDLabs 12.01	O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C\C=C\c2ccc(cc2)C

Formula

C21 H27 N O8

Name

5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid;
5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid

PDB chain

3o9k Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3o9k Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase.
Resolution	2.4945 Å
Binding residue (original residue number in PDB)	R118 D151 R152 W180 A248 E278 R294 R376 Y411
Binding residue (residue number reindexed from 1)	R36 D69 R70 W97 A165 E195 R211 R288 Y322
Annotation score	1

Catalytic site (original residue number in PDB)	D151 E279 R294 R376 Y411
Catalytic site (residue number reindexed from 1)	D69 E196 R211 R288 Y322
Enzyme Commision number	3.2.1.18: exo-alpha-sialidase.

	Molecular Function
GO:0004308	exo-alpha-sialidase activity

	Biological Process
GO:0005975	carbohydrate metabolic process

	Cellular Component
GO:0016020	membrane
GO:0033644	host cell membrane
GO:0055036	virion membrane

PDB	RCSB:3o9k, PDBe:3o9k, PDBj:3o9k
PDBsum	3o9k
PubMed	21081911
UniProt	Q07599\|NRAM_I63A3 Neuraminidase (Gene Name=NA)

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Structure of PDB 3o9k Chain A Binding Site BS01