Structure of PDB 8ivt Chain A Binding Site BS01

Receptor Information

>8ivt Chain A (length=349) Species: 405005 (Hansschlegelia zhihuaiae)

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN

Ligand information

• Ligand ID: 1TB
• InChI: InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
• InChIKey: VLCQZHSMCYCDJL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
  ACDLabs 10.04: O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C
  CACTVS 3.341: COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
• Formula: C15 H17 N5 O6 S
• Name: METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE;
  TRIBENURON METHYL
• ChEMBL: CHEMBL1229780
• DrugBank: DB03656
• ZINC: ZINC000000900618
• PDB chain: 8ivt Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ivt Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
• Resolution: 1.42 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 score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

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