Structure of PDB 2vdw Chain A Binding Site BS01

Receptor Information
>2vdw Chain A (length=296) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKFRLNPEVSYFTNKRTRGPLGILSNYVKTLLISMYCSKTFLDDSNKRKV
LAIDFGNGADLEKYFYGEIALLVATDPDADAIARGNERYNKLNSKYYKFD
YIQETIRSDTFVSSVREVFYFGKFNIIDWQFAIHYSFHPRHYATVMNNLS
ELTASGGKVLITTMDGDKLSKLTDKKTFIIHKNLPSSENYMSVEKIADDR
IVVYNPSTMSTPMTEYIIKKNDIVRVFNEYGFVLVDNVDFATIIERSKKF
INGASTMEDRPSTRNFFELNRGAIKCEGLDVEDLLSYYVVYVFSKR
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 chain2vdw Chain A Residue 1846 [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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PDB2vdw Structural Insights Into the Mechanism and Evolution of the Vaccinia Virus Mrna CAP N7 Methyl- Transferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R548 L549 N550 Y555 F556 K573 D598 F599 G600 D620 P621 R655 Q678 F679 Y683
Binding residue
(residue number reindexed from 1)		R4 L5 N6 Y11 F12 K29 D54 F55 G56 D76 P77 R107 Q130 F131 Y135
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:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:2vdw, PDBe:2vdw, PDBj:2vdw
PDBsum2vdw
PubMed17989694
UniProtP04298|MCEL_VACCW mRNA-capping enzyme catalytic subunit (Gene Name=OPG113)

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