Structure of PDB 5ehg Chain A Binding Site BS02

Receptor Information
>5ehg 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 ID5O0
InChIInChI=1S/C20H16ClN3O6S/c21-13-6-9-18(17(22)10-13)24-20(27)23-14-2-1-3-16(11-14)31(28,29)30-15-7-4-12(5-8-15)19(25)26/h1-11H,22H2,(H,25,26)(H2,23,24,27)
InChIKeyHGNQXSWLGVYPCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)S(=O)(=O)Oc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl
FormulaC20 H16 Cl N3 O6 S
Name4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid
ChEMBLCHEMBL3959384
DrugBank
ZINCZINC000584904781
PDB chain5ehg 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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PDB5ehg ?
Resolution2.02 Å
Binding residue
(original residue number in PDB)		G107 G109 E111 E112
Binding residue
(residue number reindexed from 1)		G101 G103 E105 E106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.43,IC50=369uM
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:5ehg, PDBe:5ehg, PDBj:5ehg
PDBsum5ehg
PubMed27750202
UniProtP27915|POLG_DEN3P Genome polyprotein

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