Structure of PDB 5hww Chain A Binding Site BS01

Receptor Information
>5hww Chain A (length=128) Species: 351746 (Pseudomonas putida F1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMALYEFVGLLDAHGNVLEVNQVALEGGGITLEEIRGKPFWKARWWQIS
KKTEATQKRLVETASSGEFVRCDVEILGKSGGREVIAVDFSLLPICNEEG
SIVYLLAEGRNITDKKKAEAMLALKNQE
Ligand information
Ligand IDXBZ
InChIInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChIKeyGWHJZXXIDMPWGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)C
CACTVS 3.385Cc1ccc(C)c(C)c1
ACDLabs 12.01c1c(ccc(c1C)C)C
FormulaC9 H12
Name1,2,4-trimethylbenzene
ChEMBLCHEMBL1797280
DrugBank
ZINCZINC000001692473
PDB chain5hww Chain A 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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PDB5hww Molecular Insights into Toluene Sensing in the TodS/TodT Signal Transduction System.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F46 V47 G48 F79 W84 W85 F128 E146 G147
Binding residue
(residue number reindexed from 1)		F8 V9 G10 F41 W46 W47 F90 E108 G109
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:5hww, PDBe:5hww, PDBj:5hww
PDBsum5hww
PubMed26903514
UniProtA5W4E3|TODS_PSEP1 Sensor histidine kinase TodS (Gene Name=todS)

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