Structure of PDB 4nru Chain E Binding Site BS02

Receptor Information
>4nru Chain E (length=477) Species: 223997 (Murine norovirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDER
VDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKP
WTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEM
GKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFC
DALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRA
ILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGCP
CTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLEL
DMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWY
GRLDRASIDRQLLWTKGPNHQNPFETLPGHQRPSQLMALLGEAAMHGEKY
YRTVASRVSKEAVVPRHRSVLRWVRFG
Ligand information
Ligand ID2NG
InChIInChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)
InChIKeyHRJXRQKWGJTVEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC25 H19 N3 O10 S2
Name4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
ChEMBL
DrugBank
ZINCZINC000212413915
PDB chain4nru Chain E Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nru Structural bases of norovirus RNA dependent RNA polymerase inhibition by novel suramin-related compounds.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P79 E81 R326 V327 D328 R364
Binding residue
(residue number reindexed from 1)		P76 E78 R323 V324 D325 R361
Annotation score1
Binding affinityMOAD: ic50=115nM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
Biological Process
GO:0006351 DNA-templated transcription
GO:0039694 viral RNA genome replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nru, PDBe:4nru, PDBj:4nru
PDBsum4nru
PubMed24622391
UniProtQ80J95|POLG_MNV1 Genome polyprotein (Gene Name=ORF1)

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