Structure of PDB 8iw3 Chain A Binding Site BS02

Receptor Information

>8iw3 Chain A (length=349) Species: 405005 (Hansschlegelia zhihuaiae)

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN

Ligand information

• Ligand ID: CIE
• InChI: InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
• InChIKey: NSWAMPCUPHPTTC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
  CACTVS 3.341: CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2
  ACDLabs 10.04: O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC
• Formula: C15 H15 Cl N4 O6 S
• Name: 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER;
  CHLORIMURON ETHYL
• ChEMBL: CHEMBL1231791
• ZINC: ZINC000000900590
• PDB chain: 8iw3 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8iw3 Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): I43 Y45
• Binding residue (residue number reindexed from 1): I32 Y34
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:8iw3, PDBe:8iw3, PDBj:8iw3
• PDBsum: 8iw3
• PubMed: 37468532
• UniProt: G9I933