Structure of PDB 3tg6 Chain A Binding Site BS02

Receptor Information
>3tg6 Chain A (length=430) Species: 381518 (Influenza A virus (A/Wilson-Smith/1933(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATEIRASVGKMIDGIGRFYIQMCTELKLSDYEGRLIQNSLTIERMVLSAF
KTGGPIYRRVDGKWRRELILYDKEEIRRIWRQANNGDDATAGLTHMMIWH
SNLNDATYQRTRALVRTGMDPRMCSLMQGSTLPRRSGAAGAAVKGVGTMV
MELIRMIKGRRTRIAYERMCNILKGKFQTAAQRTMVDQVRESRNPGNAEF
EDLIFLARSALILRGSVAHKSCLPACVYGSAVASGYDFEREGYSLVGIDP
FRLLQNSQVYSLIRPNENPAHKSQLVWMACHSAAFEDLRVSSFIRGTKVV
PRGKLSTRGVQIASNENMETMESSTLELRSRYWAIRTRSGGNTNQQRASS
GQISIQPTFSVQRNLPFDRPTIMAAFDMRTEIIRLMESARPEDVSFQGRG
VFELSDEKATSPIVPSFGSYFFGDNAEEYD
Ligand information
Ligand ID0MM
InChIInChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3
InChIKeyOVZFTYKFOMVVNQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2cccnc2Cl)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2cccnc2Cl)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4
FormulaC20 H17 Cl2 N5 O4
Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
ChEMBL
DrugBank
ZINCZINC000098207835
PDB chain3tg6 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tg6 Biophysical and Structural Characterization of a Novel Class of Influenza Virus Inhibitors
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y52 E53 R99 W104 Y313 S376
Binding residue
(residue number reindexed from 1)		Y31 E32 R59 W64 Y260 S323
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0005198 structural molecule activity
GO:0005515 protein binding
GO:0042802 identical protein binding
Biological Process
GO:0046718 symbiont entry into host cell
GO:0075732 viral penetration into host nucleus
Cellular Component
GO:0019013 viral nucleocapsid
GO:0019029 helical viral capsid
GO:0042025 host cell nucleus
GO:0043657 host cell
GO:1990904 ribonucleoprotein complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tg6, PDBe:3tg6, PDBj:3tg6
PDBsum3tg6
PubMed
UniProtQ1K9H2

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