Structure of PDB 4nrt Chain A Binding Site BS01

Receptor Information
>4nrt Chain A (length=500) Species: 95340 (Norwalk-like virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTYCGAPILGPGSAPKLSTKTKFWRSSTTPLPPGTYEPAYLGGKDPRVKG
GPSLQQVMRDQLKPFTEPRGKPPKPSVLEAAKKTIINVLEQTIDPPEKWS
FTQACASLDKTTSSGHPHHMRKNDCWNGESFTGKLADQASKANLMFEGGK
NMTPVYTGALKDELVKTDKIYGKIKKRLLWGSDLATMIRCARAFGGLMDE
LKAHCVTLPIRVGMNMNEDGPIIFERHSRYKYHYDADYSRWDSTQQRAVL
AAALEIMVKFSSEPHLAQVVAEDLLSPSVVDVGDFKISINEGLPSGVPCT
SQWNSIAHWLLTLCALSEVTNLSPDIIQANSLFSFYGDDEIVSTDIKLDP
EKLTAKLKEYGLKPTRPDKTEGPLVISEDLNGLTFLRRTVTRDPAGWFGK
LEQSSILRQMYWTRGPNHEDPSETMIPHSQRPIQLMSLLGEAALHGPAFY
SKISKLVIAELKEGGMDFYVPRQEPMFRWMRFSDLSTWEGDRNLAPSFVN
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 chain4nrt Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nrt Structural bases of norovirus RNA dependent RNA polymerase inhibition by novel suramin-related compounds.
Resolution2.022 Å
Binding residue
(original residue number in PDB)		W417 T418 R419 H433 R436 Q439 N505
Binding residue
(residue number reindexed from 1)		W412 T413 R414 H428 R431 Q434 N500
Annotation score1
Binding affinityMOAD: ic50=1000nM
PDBbind-CN: -logKd/Ki=6.00,IC50=1000nM
Enzymatic activity
Enzyme Commision number 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:4nrt, PDBe:4nrt, PDBj:4nrt
PDBsum4nrt
PubMed24622391
UniProtA0ZNP5

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