Structure of PDB 5ec8 Chain A Binding Site BS02

Receptor Information
>5ec8 Chain A (length=256) Species: 408870 (Dengue virus 3 Philippines/H87/1956) [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 ID5LP
InChIInChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyOVROHYZIQZOIGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O
CACTVS 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1
FormulaC15 H14 Cl N3 O3
Name2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid
ChEMBL
DrugBank
ZINCZINC000584904830
PDB chain5ec8 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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PDB5ec8 Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Resolution1.714 Å
Binding residue
(original residue number in PDB)		R84 G107 P108 G109 H110 E112
Binding residue
(residue number reindexed from 1)		R78 G101 P102 G103 H104 E106
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ec8, PDBe:5ec8, PDBj:5ec8
PDBsum5ec8
PubMed27750202
UniProtP27915|POLG_DEN3P Genome polyprotein

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