Structure of PDB 3i5j Chain A Binding Site BS01

Receptor Information
>3i5j Chain A (length=491) 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
DRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKC
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain3i5j Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i5j Crystallographic and catalytic studies of the peroxide-shunt reaction in a diiron hydroxylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E104 E134 H137
Binding residue
(residue number reindexed from 1)		E103 E133 H136
Annotation score1
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:3i5j, PDBe:3i5j, PDBj:3i5j
PDBsum3i5j
PubMed19705873
UniProtQ00456|TMOA_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit alpha (Gene Name=tmoA)

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