Structure of PDB 4dik Chain B Binding Site BS01

Receptor Information

>4dik Chain B (length=400) Species: 2336 (Thermotoga maritima)

HHMPKIWTERIFDDPEIYVLRIDDDRIRYFEAVWEIPEGISYNAYLVKLN
GANVLIDGWKGNYAKEFIDALSKIVDPKEITHIIVNHTEPDASGSLPATL
KTIGHDVEIIASNFGKRLLEGFYGIKDVTVVKDGEEREIGGKKFKFVMTP
WLHWPDTMVTYLDGILFSCDVGGGYLLPEILDDSNESVVERYLPHVTKYI
VTVIGHYKNYILEGAEKLSSLKIKALLPGHGLIWKKDPQRLLNHYVSVAK
GDPKKGKVTVIYDSMYGFVENVMKKAIDSLKEKGFTPVVYKFSDEERPAI
SEILKDIPDSEALIFGVSTYEAEIHPLMRFTLLEIIDKANYEKPVLVFGV
HGWAPSAERTAGELLKETKFRILSFTEIKGSNMDERKIEEAISLLKKELE

Ligand information

• Ligand ID: FEO
• InChI: InChI=1S/2Fe.O
• InChIKey: NPMYUMBHPJGBFA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Fe]O[Fe]
  OpenEye OEToolkits 1.5.0: O([Fe])[Fe]
• Formula: Fe2 O
• Name: MU-OXO-DIIRON
• PDB chain: 4dik Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dik Histidine ligand variants of a flavo-diiron protein: effects on structure and activities.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): H85 E87 D89 H151 D168 H228
• Binding residue (residue number reindexed from 1): H87 E89 D91 H153 D170 H230
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): E29 H85 E87 D89 H151 D168 Y197 H228
• Catalytic site (residue number reindexed from 1): E31 H87 E89 D91 H153 D170 Y199 H230

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4dik, PDBe:4dik, PDBj:4dik
• PDBsum: 4dik
• PubMed: 22990880
• UniProt: Q9WZL4