Structure of PDB 4lq9 Chain A Binding Site BS01

Receptor Information
>4lq9 Chain A (length=501) Species: 142786 (Norovirus) [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
E
Ligand information
Ligand ID21D
InChIInChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyXTEGVFVZDVNBPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O
FormulaC10 H8 O6 S2
Namenaphthalene-1,5-disulfonic acid
ChEMBL
DrugBank
ZINCZINC000001605332
PDB chain4lq9 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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PDB4lq9 Naphthalene-sulfonate inhibitors of human norovirus RNA-dependent RNA-polymerase.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Q414 W417 T418 R419 R436 Q439
Binding residue
(residue number reindexed from 1)		Q409 W412 T413 R414 R431 Q434
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.85,IC50=14uM
Enzymatic activity
Enzyme Commision number 3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0001172 RNA-templated transcription
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:4lq9, PDBe:4lq9, PDBj:4lq9
PDBsum4lq9
PubMed24316032
UniProtQ2N379

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