Structure of PDB 8iw6 Chain B Binding Site BS01

Receptor Information

>8iw6 Chain B (length=349) Species: 405005 (Hansschlegelia zhihuaiae)

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN

Ligand information

• Ligand ID: 1SM
• InChI: InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
• InChIKey: ZDXMLEQEMNLCQG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C
  CACTVS 3.341: COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
  ACDLabs 10.04: O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)OC
• Formula: C15 H16 N4 O5 S
• Name: METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE;
  SULFOMETURON METHYL
• ChEMBL: CHEMBL513261
• ZINC: ZINC000000900605
• PDB chain: 8iw6 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8iw6 Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
• Resolution: 1.44 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:8iw6, PDBe:8iw6, PDBj:8iw6
• PDBsum: 8iw6
• PubMed: 37468532
• UniProt: G9I933