Structure of PDB 7yd2 Chain B Binding Site BS03

Receptor Information
>7yd2 Chain B (length=349) Species: 405005 (Hansschlegelia zhihuaiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIRYSNEGATFYINQMYVNF
QAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQ
PGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFF
ENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAAS
GVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFE
IQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAI
NKLGGQASLLDLPTAGLRGNTHFPFTDRNNVQVASLLSDFLGKHGLDQN
Ligand information
Ligand IDIJC
InChIInChI=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)
InChIKeyRIUXZHMCCFLRBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1
OpenEye OEToolkits 2.0.7COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)Cl
FormulaC13 H11 Cl N4 O6 S
Name2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000031333251
PDB chain7yd2 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7yd2 Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		G78 S142 G146 R150 A209 A210 F257 W296
Binding residue
(residue number reindexed from 1)		G67 S131 G135 R139 A198 A199 F246 W285
Annotation score1
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:7yd2, PDBe:7yd2, PDBj:7yd2
PDBsum7yd2
PubMed37468532
UniProtG9I933

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