Structure of PDB 5tds Chain B Binding Site BS01

Receptor Information
>5tds Chain B (length=301) Species: 300 (Pseudomonas mendocina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FESKKPMRTWSHLAEMPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWY
KQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNERE
HDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQ
TADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEK
QLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQL
KDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMLS
S
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 chain5tds Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tds In-crystal reaction cycle of a toluene-bound diiron hydroxylase.
Resolution1.719 Å
Binding residue
(original residue number in PDB)		H165 Y168
Binding residue
(residue number reindexed from 1)		H160 Y163
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.13.236: toluene 4-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0018638 toluene 4-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0042203 toluene catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5tds, PDBe:5tds, PDBj:5tds
PDBsum5tds
PubMed28346937
UniProtQ00460|TMOE_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit beta (Gene Name=tmoE)

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