Structure of PDB 3ro5 Chain B Binding Site BS01

Receptor Information
>3ro5 Chain B (length=423) 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
DERRNKYLEEHPDPKKTGGPIYRRVDGKWRRELILYDKEEIRRIWRQANN
GDDATAGLTHMMIWHSNLNDATYQRTRALVRTGMDPRMCSLMQGSTLPRR
SGAAGAAVKGVGTMVMELIRMIKRRTRIAYERMCNILKGKFQTAAQRTMV
DQVRESRPGNAEFEDLIFLARSALILRGSVAHKSCLPACVYGSAVASGYD
FEREGYSLVGIDPFRLLQNSQVYSLIRPNENPAHKSQLVWMACHSAAFED
LRVSSFIRGTKVVPRGKLSTRGVQIASNENMETMESSTLELRSRYWAIRT
RSGGQISIQPTFSVQRNLPFDRPTIMAARTEIIRLMESARPEDVSFQGRG
VFELSDEKATSPIVPSFSYFFGD
Ligand information
Ligand IDLGH
InChIInChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
InChIKeyOQYUKAFYGKRXTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4
CACTVS 3.370COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
FormulaC22 H21 Cl N4 O5
Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
ChEMBL
DrugBank
ZINCZINC000098209110
PDB chain3ro5 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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PDB3ro5 Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		Y52 R99 W104 Y313 S376
Binding residue
(residue number reindexed from 1)		Y31 R74 W79 Y273 S336
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ro5, PDBe:3ro5, PDBj:3ro5
PDBsum3ro5
PubMed21896751
UniProtQ1K9H2

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