Structure of PDB 8oiv Chain B Binding Site BS01

Receptor Information
>8oiv Chain B (length=285) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVVSLDKPFMYFEEIDNELDYEPEKLPYQGQLKLLLGELFFLSKLQRHG
ILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLR
DVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKPSTADLLSNYALQNV
MISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLS
IYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVINFDYPNQEYDYFH
MYFMLRTVYCNKTFPTTKAKILFLQQSIFRFLNIP
Ligand information
Ligand IDGTG
InChIInChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFHHZHGZBHYYWTG-INFSMZHSSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16
CACTVS 3.385C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
OpenEye OEToolkits 1.7.5C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
ACDLabs 10.04O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O)C)N
OpenEye OEToolkits 1.7.5C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
FormulaC21 H30 N10 O18 P3
Name7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE;
MRNA CAP ANALOG N7-METHYL GPPPG
ChEMBL
DrugBankDB03958
ZINCZINC000085547903
PDB chain8oiv Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oiv Structural basis for RNA-cap recognition and methylation by the mpox methyltransferase VP39.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Y22 R97 R140 S141 K142 P148 K175 R177 F180 D182 E233
Binding residue
(residue number reindexed from 1)		Y22 R90 R133 S134 K135 P136 K163 R165 F168 D170 E221
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.57: methyltransferase cap1.
Gene Ontology
Molecular Function
GO:0003746 translation elongation factor activity
GO:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006370 7-methylguanosine mRNA capping
GO:0006412 translation
GO:0006414 translational elongation
GO:0031440 regulation of mRNA 3'-end processing
GO:0032259 methylation
Cellular Component
GO:0044423 virion component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8oiv, PDBe:8oiv, PDBj:8oiv
PDBsum8oiv
PubMed37421984
UniProtA0A7H0DN74|MCE_MONPV Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase (Gene Name=OPG102)

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