Structure of PDB 1b42 Chain A Binding Site BS02

Receptor Information
>1b42 Chain A (length=291) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFL
SKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHD
PILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSPSTADLLSN
YALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSA
EMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQ
EYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
Ligand information
Ligand IDM1A
InChIInChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1
InChIKeyDYGBIJOMQSXREB-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[n+]1cnc2c(c1N)nc[nH]2
ACDLabs 10.04n1c[n+](c(c2ncnc12)N)C
CACTVS 3.341C[n+]1cnc2[nH]cnc2c1N
FormulaC6 H8 N5
Name6-AMINO-1-METHYLPURINE
ChEMBL
DrugBankDB03164
ZINCZINC000012503143
PDB chain1b42 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b42 mRNA cap recognition: dominant role of enhanced stacking interactions between methylated bases and protein aromatic side chains.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y22 F180 E233
Binding residue
(residue number reindexed from 1)		Y22 F174 E227
Annotation score1
Binding affinityMOAD: Kd=97.9uM
PDBbind-CN: -logKd/Ki=4.01,Kd=97.9uM
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
Biological Process
GO:0006370 7-methylguanosine mRNA capping
GO:0031440 regulation of mRNA 3'-end processing

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Molecular Function
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Biological Process
External links
PDB RCSB:1b42, PDBe:1b42, PDBj:1b42
PDBsum1b42
PubMed10377383
UniProtP07617|MCE_VACCW Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase (Gene Name=OPG102)

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