Structure of PDB 5eiw Chain A Binding Site BS02

Receptor Information
>5eiw 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 IDX0V
InChIInChI=1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKeyRQWJHUJJBYMJMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(N)c(N)cc1
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)N)N
CACTVS 3.352Nc1ccc(cc1N)C(F)(F)F
FormulaC7 H7 F3 N2
Name4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
ChEMBLCHEMBL1236744
DrugBank
ZINCZINC000000092915
PDB chain5eiw Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eiw Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Resolution1.611 Å
Binding residue
(original residue number in PDB)		G107 P108 E112
Binding residue
(residue number reindexed from 1)		G101 P102 E106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.05,IC50=9mM
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
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
View graph for
Biological Process
External links
PDB RCSB:5eiw, PDBe:5eiw, PDBj:5eiw
PDBsum5eiw
PubMed27750202
UniProtQ6YMS4|POLG_DEN3S Genome polyprotein (Gene Name=pol)

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