Structure of PDB 4ctk Chain A Binding Site BS02

Receptor Information
>4ctk Chain A (length=256) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVS
RGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKG
GPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTV
EESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVR
NPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVD
LGAGTR
Ligand information
Ligand IDSVN
InChIInChI=1S/C6H5N3S/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,7H2
InChIKeyZRVKSPNBHZCQKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1csc2nccnc12
OpenEye OEToolkits 1.7.6c1cnc2c(n1)c(cs2)N
ACDLabs 12.01n1c2scc(c2ncc1)N
FormulaC6 H5 N3 S
Namethieno[2,3-b]pyrazin-7-amine
ChEMBL
DrugBank
ZINCZINC000012370881
PDB chain4ctk Chain A Residue 1264 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ctk Assessment of Dengue Virus Helicase and Methyltransferase as Targets for Fragment-Based Drug Discovery.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L17 L20 F25
Binding residue
(residue number reindexed from 1)		L11 L14 F19
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.00,IC50>10mM
Enzymatic activity
Enzyme Commision number 3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ctk, PDBe:4ctk, PDBj:4ctk
PDBsum4ctk
PubMed24704437
UniProtA9LIE0

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