Structure of PDB 8ivs Chain A Binding Site BS02

Receptor Information
>8ivs Chain A (length=349) Species: 405005 (Hansschlegelia zhihuaiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN
Ligand information
Ligand IDRXF
InChIInChI=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)
InChIKeyZINJLDJMHCUBIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)NC
CACTVS 3.385CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1
FormulaC15 H18 N6 O6 S
Namemethyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate;
Ethametsulfuron methyl
ChEMBLCHEMBL1885280
DrugBank
ZINCZINC000002566361
PDB chain8ivs Chain B Residue 401 [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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PDB8ivs Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		I43 P44 Y45
Binding residue
(residue number reindexed from 1)		I32 P33 Y34
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8ivs, PDBe:8ivs, PDBj:8ivs
PDBsum8ivs
PubMed37468532
UniProtG9I933

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