Structure of PDB 8b07 Chain B Binding Site BS01

Receptor Information
>8b07 Chain B (length=284) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVVSLDKPFMYFEEIDNELDYEPKLPYQGQLKLLLGELFFLSKLQRHGIL
DGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDV
TLVTRFVDEEYLRSIKKQLHPSKIILISDVRSKEPSTADLLSNYALQNVM
ISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSI
YTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVINFDYPNQEYDYFHM
YFMLRTVYCNKTFPTTKAKILFLQQSIFRFLNIP
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 chain8b07 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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PDB8b07 Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q39 L42 G68 S69 A70 P71 G72 H74 D95 R97 V116 D138 V139 R140
Binding residue
(residue number reindexed from 1)		Q30 L33 G59 S60 A61 P62 G63 H65 D86 R88 V107 D129 V130 R131
Annotation score3
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:8b07, PDBe:8b07, PDBj:8b07
PDBsum8b07
PubMed37080993
UniProtA0A7H0DN74|MCE_MONPV Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase (Gene Name=OPG102)

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