Structure of PDB 8j7g Chain A Binding Site BS02

Receptor Information
>8j7g 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 ID60G
InChIInChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyXMQFTWRPUQYINF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
CACTVS 3.385COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
FormulaC16 H18 N4 O7 S
Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate;
Bensulfuron methyl
ChEMBLCHEMBL2313154
DrugBank
ZINCZINC000001532062
PDB chain8j7g 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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PDB8j7g Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		I43 Y45
Binding residue
(residue number reindexed from 1)		I32 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:8j7g, PDBe:8j7g, PDBj:8j7g
PDBsum8j7g
PubMed37468532
UniProtG9I933

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