Structure of PDB 5e9q Chain A Binding Site BS02

Receptor Information
>5e9q Chain A (length=255) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVS
RGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKTEVRGYTKGG
PGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVE
ESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRN
PLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDL
GAGTR
Ligand information
Ligand ID5KY
InChIInChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyMGEJAPSNKAYTQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O
ACDLabs 12.01c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
CACTVS 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1
FormulaC16 H14 F3 N3 O3
Name2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid;
BF174
ChEMBL
DrugBank
ZINCZINC000584904809
PDB chain5e9q 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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PDB5e9q Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		G107 P108 G109 H110 E111 E112
Binding residue
(residue number reindexed from 1)		G100 P101 G102 H103 E104 E105
Annotation score1
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:5e9q, PDBe:5e9q, PDBj:5e9q
PDBsum5e9q
PubMed27750202
UniProtP27915|POLG_DEN3P Genome polyprotein

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