Structure of PDB 5je1 Chain B Binding Site BS02

Receptor Information

>5je1 Chain B (length=242) Species: 337 (Burkholderia glumae)

TARYDSIGGLFEDFTQSAAQRAIEVRTIFHMIGDVSGKSVLDLACGFGFF
GREIYRRGAAKVVGVDISEKMIELAREESRKYGDPLEFHVRDVANMEPLG
QFDLVNAAWLFNYADSVENLRKMFKVVRASLKPDGKLVAYTVDPDFSLAK
GNFAKYGVNVLNERAWGPGYRHDAEFVTDPPSQFSFYRWSRADYESAIAD
AGFSHFEWQKPLLEADDIATHPPGFWDVFQNNCLQTGLVCKP

Ligand information

• Ligand ID: TOF
• InChI: InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
• InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C2N=C1C(=NC=NN1C)C(=O)N2C
  CACTVS 3.370: CN1N=CN=C2C(=O)N(C)C(=O)N=C12
  OpenEye OEToolkits 1.7.0: CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
• Formula: C7 H7 N5 O2
• Name: 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione;
  Toxoflavin
• ChEMBL: CHEMBL578512
• ZINC: ZINC000000342245
• PDB chain: 5je1 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5je1 Burkholderia glumae ToxA Is a Dual-Specificity Methyltransferase That Catalyzes the Last Two Steps of Toxoflavin Biosynthesis.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F14 F17 Q23 E27 W112 N115 Y116 F179 F187 F189 L237
• Binding residue (residue number reindexed from 1): F11 F14 Q20 E24 W109 N112 Y113 F176 F184 F186 L234
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity

Biological Process

• GO:0032259 methylation

External links

• PDB: RCSB:5je1, PDBe:5je1, PDBj:5je1
• PDBsum: 5je1
• PubMed: 27070241
• UniProt: Q9LBJ0