Structure of PDB 5hwv Chain B Binding Site BS01

Receptor Information
>5hwv Chain B (length=125) Species: 351746 (Pseudomonas putida F1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYEFVGLLDAHGNVLEVNQVALEGGGITMEEIRGKPFWKARWWQISKKTE
ATQKRLVETASSGEFVRCDVEILGKSGGREVIAVDFSLLPICNEEGSIVY
LLAEGRNITDKKKAEAMLALKNQEL
Ligand information
Ligand IDMBN
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYXFVVABEGXRONW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccccc1
ACDLabs 10.04c1ccccc1C
FormulaC7 H8
NameTOLUENE
ChEMBLCHEMBL9113
DrugBankDB11558
ZINCZINC000000967534
PDB chain5hwv Chain B Residue 201 [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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PDB5hwv Molecular Insights into Toluene Sensing in the TodS/TodT Signal Transduction System.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F46 V47 G48 F79 W84 W85
Binding residue
(residue number reindexed from 1)		F4 V5 G6 F37 W42 W43
Annotation score1
Binding affinityMOAD: Kd=8.5uM
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:5hwv, PDBe:5hwv, PDBj:5hwv
PDBsum5hwv
PubMed26903514
UniProtA5W4E3|TODS_PSEP1 Sensor histidine kinase TodS (Gene Name=todS)

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