Structure of PDB 8b51 Chain B Binding Site BS01

Receptor Information
>8b51 Chain B (length=260) Species: 64286 (Usutu virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLGEQWKEKLNGLSKEDFLKYRKEAITEVDRSAARKARRDGNKTGGHPV
SRGSAKLRWMVERQFVKPIGKVVDLGCGRGGWSYYAATLKGVQEVRGYTK
GGPGHEEPMLMQSYGWNLVTMKSGVDVYYKPSEPCDTLFCDIGESSSSAE
VEEQRTLRILEMVSDWLQRGPREFCIKVLCPYMPRVMERLEVLQRRYGGG
LVRVPLSRNSNHEMYWVSGAAGNIVHAVNMTSQVLIGRMEKTWHGPKYEE
DVNLGSGTRA
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain8b51 Chain B Residue 301 [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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PDB8b51 Usutu virus methyltransferase domain in complex with sinefungin
Resolution1.84 Å
Binding residue
(original residue number in PDB)		S57 G82 G87 W88 K106 H111 E112 V131 D132 V133 Y134 D147 I148
Binding residue
(residue number reindexed from 1)		S51 G76 G81 W82 K100 H105 E106 V125 D126 V127 Y128 D141 I142
Annotation score3
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:8b51, PDBe:8b51, PDBj:8b51
PDBsum8b51
PubMed36334638
UniProtQ5WPU5|POLG_USUV Genome polyprotein

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