Structure of PDB 5cuq Chain A Binding Site BS01

Receptor Information
>5cuq Chain A (length=257) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAV
SRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTK
GGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPT
VEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLV
RNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDV
DLGAGTR
Ligand information
Ligand IDNSC
InChIInChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
InChIKeyHOUSDILKOJMENG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
ACDLabs 12.01c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
OpenEye OEToolkits 1.7.6Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N
FormulaC21 H20 N6 O
NameN,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
ChEMBLCHEMBL87223
DrugBankDB04452
ZINCZINC000022910880
PDB chain5cuq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cuq Identification and Characterization of Novel Broad-Spectrum Inhibitors of the Flavivirus Methyltransferase.
Resolution1.696 Å
Binding residue
(original residue number in PDB)		G81 G109 H110 D131 V132 F133
Binding residue
(residue number reindexed from 1)		G76 G104 H105 D126 V127 F128
Annotation score1
Binding affinityMOAD: ic50=7.7uM
PDBbind-CN: -logKd/Ki=5.92,IC50=1.2uM
Enzymatic activity
Enzyme Commision number 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
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Biological Process
External links
PDB RCSB:5cuq, PDBe:5cuq, PDBj:5cuq
PDBsum5cuq
PubMed26726314
UniProtC0LMU0

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