Structure of PDB 1eqa Chain A Binding Site BS01

Receptor Information
>1eqa 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
EMRLLSIYTGENMRLTRVTKSDAVNYQKKMYYLNKIVRNKVVVNFDYPNQ
EYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain1eqa Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eqa 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)		Q39 L42 Y66 G68 S69 A70 P71 G72 H74 D95 R97 F115 V116 D138 R140
Binding residue
(residue number reindexed from 1)		Q39 L42 Y66 G68 S69 A70 P71 G72 H74 D95 R97 F115 V116 D138 R140
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1eqa, PDBe:1eqa, PDBj:1eqa
PDBsum1eqa
PubMed10377383
UniProtP07617|MCE_VACCW Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase (Gene Name=OPG102)

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