Structure of PDB 2boy Chain F Binding Site BS01

Receptor Information

>2boy Chain F (length=248) Species: 37919 (Rhodococcus opacus)

STDRTGNIVGKMIAAINAVIKDEKVSYSEYKASTGWLISVGEKNEWPLFL
DVFFEHAIESVAAESNRGSQSSIQGPYFIPGAPELSIPYTMPMRDDESGD
TLIFRGEVVDQEGAPLADVLLDMWQADAAGEYSFINPTLPDYLFRGKIRT
DENGRFTLRTIVPAPYEIPKNGPTGALLAAAGWHAWRPAHLHWIIAKEGY
ESLTTQLYFENGQWTGSDVANAVKPELLLSLDKIPHFETSYKFTLGKV

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 2boy Chain F Residue 1255

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2boy Crystal structure of 3-chlorocatechol 1,2-dioxygenase key enzyme of a new modified ortho-pathway from the Gram-positive Rhodococcus opacus 1CP grown on 2-chlorophenol.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y133 H191 H193
• Binding residue (residue number reindexed from 1): Y132 H190 H192
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y133 Y167 R188 H191 H193
• Catalytic site (residue number reindexed from 1): Y132 Y166 R187 H190 H192
• Enzyme Commision number: 1.13.11.1: catechol 1,2-dioxygenase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0005506 iron ion binding
• GO:0008199 ferric iron binding
• GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
• GO:0018576 catechol 1,2-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process
• GO:0009712 catechol-containing compound metabolic process

External links

• PDB: RCSB:2boy, PDBe:2boy, PDBj:2boy
• PDBsum: 2boy
• PubMed: 16793061
• UniProt: Q8G9L3