Structure of PDB 3q2a Chain B Binding Site BS01

Receptor Information
>3q2a 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]
SFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPM
NLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQF
NEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNC
CILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRE
LMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLI
DSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYL
SMLSS
Ligand information
Ligand IDPAB
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKeyALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccc(cc1)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)N
FormulaC7 H7 N O2
Name4-AMINOBENZOIC ACID
ChEMBLCHEMBL542
DrugBankDB02362
ZINCZINC000000000920
PDB chain3q2a Chain A Residue 522 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q2a Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		S41 E44 L45
Binding residue
(residue number reindexed from 1)		S40 E43 L44
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:3q2a, PDBe:3q2a, PDBj:3q2a
PDBsum3q2a
PubMed22264099
UniProtQ00460|TMOE_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit beta (Gene Name=tmoE)

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