Structure of PDB 3q14 Chain A Binding Site BS04

Receptor Information
>3q14 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 IDPCR
InChIInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKeyIWDCLRJOBJJRNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)O
ACDLabs 10.04Oc1ccc(cc1)C
CACTVS 3.341Cc1ccc(O)cc1
FormulaC7 H8 O
NameP-CRESOL
ChEMBLCHEMBL16645
DrugBankDB01688
ZINCZINC000000897142
PDB chain3q14 Chain E Residue 6029 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q14 Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R6 Y51
Binding residue
(residue number reindexed from 1)		R5 Y50
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3q14, PDBe:3q14, PDBj:3q14
PDBsum3q14
PubMed22264099
UniProtQ00456|TMOA_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit alpha (Gene Name=tmoA)

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