Structure of PDB 4toe Chain I Binding Site BS01

Receptor Information

>4toe Chain I (length=154) Species: 208964 (Pseudomonas aeruginosa PAO1)

GDKKVIQHLNKILGNELIAINQYFLHSRMWNFWGLKRLGAHEYHESIDEM
KHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLR
EAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQS
HMHE

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 4toe Chain I Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4toe Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): E18 E51 H54 E127
• Binding residue (residue number reindexed from 1): E16 E49 H52 E125
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.16.3.1: ferroxidase.

Gene Ontology

Molecular Function

• GO:0004322 ferroxidase activity
• GO:0005506 iron ion binding
• GO:0008199 ferric iron binding
• GO:0015093 ferrous iron transmembrane transporter activity
• GO:0016491 oxidoreductase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006826 iron ion transport
• GO:0006879 intracellular iron ion homeostasis
• GO:0006880 intracellular sequestering of iron ion
• GO:0034755 iron ion transmembrane transport

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0070288 ferritin complex

External links

• PDB: RCSB:4toe, PDBe:4toe, PDBj:4toe
• PDBsum: 4toe
• PubMed: 25640193
• UniProt: Q9HY79