Structure of PDB 4nru Chain B Binding Site BS01

Receptor Information
>4nru Chain B (length=482) Species: 223997 (Murine norovirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDE
RVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQK
PWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYE
MGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPF
CDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQR
AILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGC
PCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLE
LDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGW
YGRLDRASIDRQLLWTKGPNHQNPFETLPGHQRPSQLMALLGEAAMHGEK
YYRTVASRVSKEAAQSGVVPRHRSVLRWVRFG
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 B Residue 1101 [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)		Y341 R392 Q414 W417 T418 K419 R436 Q439
Binding residue
(residue number reindexed from 1)		Y339 R390 Q412 W415 T416 K417 R433 Q436
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

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Molecular Function
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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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