Structure of PDB 5tds Chain D Binding Site BS05

Receptor Information
>5tds Chain D (length=490) Species: 300 (Pseudomonas mendocina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPY
KTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIA
VGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKK
DRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFT
NMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKR
EEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQ
FERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVT
PEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQ
IPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIV
DRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADK
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 D Residue 505 [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)		W167 P394 M471
Binding residue
(residue number reindexed from 1)		W166 P393 M470
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E104 E134 H137 E197 E231 H234
Catalytic site (residue number reindexed from 1) E103 E133 H136 E196 E230 H233
Enzyme Commision number 1.14.13.236: toluene 4-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0018638 toluene 4-monooxygenase activity
GO:0046872 metal ion binding
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
UniProtQ00456|TMOA_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit alpha (Gene Name=tmoA)

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