Structure of PDB 3rmk Chain D Binding Site BS04

Receptor Information
>3rmk Chain D (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 IDBML
InChIInChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKeyGZFGOTFRPZRKDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1O)Br
CACTVS 3.341Oc1ccc(Br)cc1
FormulaC6 H5 Br O
Name4-BROMOPHENOL
ChEMBLCHEMBL57284
DrugBank
ZINCZINC000000404316
PDB chain3rmk Chain D Residue 496 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rmk Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W167 G334 V335 W338 P403
Binding residue
(residue number reindexed from 1)		W166 G333 V334 W337 P402
Annotation score2
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:3rmk, PDBe:3rmk, PDBj:3rmk
PDBsum3rmk
PubMed22264099
UniProtQ00456|TMOA_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit alpha (Gene Name=tmoA)

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