Structure of PDB 3q3o Chain B Binding Site BS01

Receptor Information

>3q3o Chain B (length=305) Species: 300 (Pseudomonas mendocina)

SFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPM
NLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQF
NEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNC
CILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRE
LMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLI
DSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYL
SMLSS

Ligand information

• Ligand ID: IPH
• InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: Oc1ccccc1
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)O
• Formula: C6 H6 O
• Name: PHENOL
• ChEMBL: CHEMBL14060
• DrugBank: DB03255
• ZINC: ZINC000005133329
• PDB chain: 3q3o Chain B Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q3o Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q95 T164 H165 Y168
• Binding residue (residue number reindexed from 1): Q94 T163 H164 Y167
• Annotation score: 2

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

External links

• PDB: RCSB:3q3o, PDBe:3q3o, PDBj:3q3o
• PDBsum: 3q3o
• PubMed: 22264099
• UniProt: Q00460|TMOE_PSEME Toluene-4-monooxygenase system, hydroxylase component subunit beta (Gene Name=tmoE)