Structure of PDB 8ivs Chain B Binding Site BS01

Receptor Information

>8ivs Chain B (length=349) Species: 405005 (Hansschlegelia zhihuaiae)

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN

Ligand information

• Ligand ID: RXF
• InChI: InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)
• InChIKey: ZINJLDJMHCUBIP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)NC
  CACTVS 3.385: CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1
• Formula: C15 H18 N6 O6 S
• Name: methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate;
  Ethametsulfuron methyl
• ChEMBL: CHEMBL1885280
• ZINC: ZINC000002566361
• PDB chain: 8ivs Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ivs Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): I43 Y45
• Binding residue (residue number reindexed from 1): I32 Y34
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:8ivs, PDBe:8ivs, PDBj:8ivs
• PDBsum: 8ivs
• PubMed: 37468532
• UniProt: G9I933