Structure of PDB 5je0 Chain A Binding Site BS02

Receptor Information
>5je0 Chain A (length=241) Species: 337 (Burkholderia glumae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARYDSIGGLFEDFTQSAAQRAIEVRTIFHMIGDVSGKSVLDLACGFGFFG
REIYRRGAAKVVGVDISEKMIELAREESRKYGDPLEFHVRDVANMEPLGQ
FDLVNAAWLFNYADSVENLRKMFKVVRASLKPDGKLVAYTVDPDFSLAKG
NFAKYGVNVLNERAWGPGYRHDAEFVTDPPSQFSFYRWSRADYESAIADA
GFSHFEWQKPLLEADDIATHPPGFWDVFQNNCLQTGLVCKP
Ligand information
Ligand IDAZ8
InChIInChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)
InChIKeyIDJLTUNWTSUIHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12c(ncnn1)C(=O)NC(=O)N2
CACTVS 3.385O=C1NC(=O)c2ncnnc2N1
OpenEye OEToolkits 2.0.4c1nc2c(nn1)NC(=O)NC2=O
FormulaC5 H3 N5 O2
Namepyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione;
1,6-didemethyltoxoflavin
ChEMBL
DrugBank
ZINCZINC000001704493
PDB chain5je0 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5je0 Burkholderia glumae ToxA Is a Dual-Specificity Methyltransferase That Catalyzes the Last Two Steps of Toxoflavin Biosynthesis.
Resolution1.552 Å
Binding residue
(original residue number in PDB)		F14 W112 N115 Y116
Binding residue
(residue number reindexed from 1)		F10 W108 N111 Y112
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5je0, PDBe:5je0, PDBj:5je0
PDBsum5je0
PubMed27070241
UniProtQ9LBJ0

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