Structure of PDB 3q3m Chain B Binding Site BS01

Receptor Information
>3q3m Chain B (length=305) Species: 300 (Pseudomonas mendocina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMN
LWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFN
EREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCC
ILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLREL
MEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLID
SQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLS
MLSSD
Ligand information
Ligand IDZ82
InChIInChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyTUXYZHVUPGXXQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)Br
CACTVS 3.352OC(=O)c1ccc(Br)cc1
FormulaC7 H5 Br O2
Name4-bromobenzoic acid
ChEMBLCHEMBL22051
DrugBank
ZINCZINC000000388063
PDB chain3q3m Chain B Residue 328 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q3m Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Resolution1.748 Å
Binding residue
(original residue number in PDB)		M18 K20 K21 P22
Binding residue
(residue number reindexed from 1)		M16 K18 K19 P20
Annotation score1
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:3q3m, PDBe:3q3m, PDBj:3q3m
PDBsum3q3m
PubMed22264099
UniProtQ00460|TMOE_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit beta (Gene Name=tmoE)

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