Structure of PDB 3vca Chain A Binding Site BS02

Receptor Information

>3vca Chain A (length=397) Species: 266834 (Sinorhizobium meliloti 1021)

TSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIFYKQWLYAVPVCQLAK
AGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRGSLICKARQGQVAKLV
CPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVNLRNLDGLIYICLSDT
PPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKGNWKLVWENNRECYHC
SSNHPALCRSFPLDPEVAGVGVSKKLQAHFDRCEAAGTPAQFVLAGDGQY
RLARMPLQEKALSYTMDGKAAVSRHLGRVAPPDAGTLLMFHYPSTWNHFL
PDHSLTFRVMPISPTETEVTTTWLVHKDAVEGVDYDLKRLTEVWIATNDE
DREIVETNQQGILSPAYVPGPYSPGQESGVMQFVDWYAASLERALAP

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: 3vca Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vca Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman, and UV-Visible Spectroscopic Analysis of a Rieske-Type Demethylase.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): H204 H209 D360
• Binding residue (residue number reindexed from 1): H199 H204 D351
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H109 E201 H204 H209 N357
• Catalytic site (residue number reindexed from 1): H104 E196 H199 H204 N348

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:3vca, PDBe:3vca, PDBj:3vca
• PDBsum: 3vca
• PubMed: 22224443
• UniProt: Q92ZP9