Structure of PDB 4cke Chain A Binding Site BS01

Receptor Information
>4cke Chain A (length=802) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDANVVSSSTIATYIDALAKNASELEINNELELVFIKPPLITLTNVVNIS
TIQESFIRFTVTNEGVKIRTKIPLSKVHGLDVKNVQLVDAIDNIVWEKKS
LVTENRLHKECLLRLSTEERHIFLDYKKYGSSIRLELVNLIQAKTKNFTI
DFKLKYFLGSGAQSKSSLLHAINHPKSRPNTSLEIEFTPRDNETVPYDEL
IKELTTLSRHIFMASPENVILSPPINAPIKTFMLPKQDIVGLDLENLYAV
TKTDGIPITIRVTSNGLYCYFTHLGYIIRYPIIDSEVVVFGEAVKDKNWT
VYLIKLIEINDRLEESKYVESKLVDICDRIVFKSKKYEGPFTTTSEVVDM
LSTYLPKQPEGVILFYSKGPKSNIDFKIKKENTIDQTANVVFSSEPIIFG
ESSIFVEYKKFSNDKGFPKEYGSGKIVLYNGVNYLNNIYCLEYINTHNEV
GIKSVVVPIKFIAEFLVNGEILKPRIDKTMKYINSEDYYGNQHNIIVEHL
RDQSIKIGDNDKFRLNPEVRGPLGILSNYVKTLLISMYCSKTFLDDSNKR
KVLAIDFGNGADLEKYFYGEIALLVATDPDADAIARGNERYNKLNSGIKT
KYYKFDYIQETIRSDTFVSSVREVFYFGKFNIIDWQFAIHYSFHPRHYAT
VMNNLSELTASGGKVLITTMDGDKLSKLTDKKTFIIHKNLPSSENYMSVE
KIADDRIVVYNPSTMSTPMTEYIIKKNDIVRVFNEYGFVLVDNVDFATII
ERSKKFINGASTMEDRPSTRNFFELNRGAIKCEGLDVEDLLSYYVVYVFS
KR
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 chain4cke Chain A Residue 1845 [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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PDB4cke Crystal Structure of Vaccinia Virus Mrna Capping Enzyme Provides Insights Into the Mechanism and Evolution of the Capping Apparatus.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K573 D598 F599 G600 D620 R655 Q678 F679 Y683
Binding residue
(residue number reindexed from 1)		K531 D556 F557 G558 D578 R613 Q636 F637 Y641
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.7.7.50: mRNA guanylyltransferase.
3.6.1.74: mRNA 5'-phosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004484 mRNA guanylyltransferase activity
GO:0004651 polynucleotide 5'-phosphatase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0008168 methyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050355 inorganic triphosphate phosphatase activity
GO:0140818 mRNA 5'-triphosphate monophosphatase activity
Biological Process
GO:0006353 DNA-templated transcription termination
GO:0006370 7-methylguanosine mRNA capping
GO:0032259 methylation
GO:0106005 RNA 5'-cap (guanine-N7)-methylation
Cellular Component
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cke, PDBe:4cke, PDBj:4cke
PDBsum4cke
PubMed24607143
UniProtP04298|MCEL_VACCW mRNA-capping enzyme catalytic subunit (Gene Name=OPG113)

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