Structure of PDB 8gol Chain B Binding Site BS01

Receptor Information

>8gol Chain B (length=355) Species: 405005 (Hansschlegelia zhihuaiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHSAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQNE
SLEHH

Ligand information

Ligand ID

IJC

InChI

InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

InChIKey

RIUXZHMCCFLRBI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1
OpenEye OEToolkits 2.0.7	COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)Cl

Formula

C13 H11 Cl N4 O6 S

Name

2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

PDB chain

8gol Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8gol Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Resolution	1.6 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

View graph for
Molecular Function

External links

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

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