Structure of PDB 8ivs Chain A Binding Site BS01

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 A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G78 R150 A209 A210 F257 W296
Binding residue
(residue number reindexed from 1)		G67 R139 A198 A199 F246 W285
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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