Structure of PDB 8ivm Chain B Binding Site BS01

Receptor Information

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

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQN

Ligand information

• Ligand ID: 1MM
• InChI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
• InChIKey: RSMUVYRMZCOLBH-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
  ACDLabs 10.04: O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
  OpenEye OEToolkits 1.5.0: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
• Formula: C14 H15 N5 O6 S
• Name: METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE;
  METSULFURON METHYL
• ChEMBL: CHEMBL1229749
• ZINC: ZINC000001532069
• PDB chain: 8ivm Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ivm Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
• Resolution: 1.32 Å
• Binding residue (original residue number in PDB): G78 N141 S142 G146 R150 A209 A210 F257 F293 W296
• Binding residue (residue number reindexed from 1): G67 N130 S131 G135 R139 A198 A199 F246 F282 W285
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

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