Structure of PDB 8j7k Chain B Binding Site BS02

Receptor Information
>8j7k Chain B (length=349) Species: 405005 (Hansschlegelia zhihuaiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN
Ligand information
Ligand IDR4O
InChIInChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
InChIKeyAHTPATJNIAFOLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC
CACTVS 3.385COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
FormulaC12 H13 N5 O6 S2
Namemethyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate;
Thifensulfuron-methyl
ChEMBLCHEMBL1904815
DrugBank
ZINCZINC000001532076
PDB chain8j7k 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8j7k Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		G78 R150 A209 A210 A234 T235 F257 W296 W297
Binding residue
(residue number reindexed from 1)		G67 R139 A198 A199 A223 T224 F246 W285 W286
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:8j7k, PDBe:8j7k, PDBj:8j7k
PDBsum8j7k
PubMed37468532
UniProtG9I933

[Back to BioLiP]