Structure of PDB 5ehi Chain A Binding Site BS02

Receptor Information
>5ehi 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 ID5O3
InChIInChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28)
InChIKeyDIJKNPFEDYLJPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl
CACTVS 3.385Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
FormulaC20 H17 Cl N4 O5 S
Name4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid
ChEMBLCHEMBL3890313
DrugBank
ZINCZINC000584904773
PDB chain5ehi Chain A Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ehi Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Resolution1.303 Å
Binding residue
(original residue number in PDB)		W64 R68 M70 M233 L237
Binding residue
(residue number reindexed from 1)		W58 R62 M64 M227 L231
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.34,IC50=452uM
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:5ehi, PDBe:5ehi, PDBj:5ehi
PDBsum5ehi
PubMed27750202
UniProtP27915|POLG_DEN3P Genome polyprotein

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