A novel approach for assessing macromolecular complexes combining soft-docking calcul
 

A novel approach for assessing macromolecular complexes combining soft-docking calculations with NMR data.

Related Articles A novel approach for assessing macromolecular complexes combining soft-docking calculations with NMR data.

Protein Sci. 2001 Oct;10(10):2131-7

Authors: Morelli XJ, Palma PN, Guerlesquin F, Rigby AC

We present a novel and efficient approach for assessing protein-protein complex formation, which combines ab initio docking calculations performed with the protein docking algorithm BiGGER and chemical shift perturbation data collected with heteronuclear single quantum coherence (HSQC) or TROSY nuclear magnetic resonance (NMR) spectroscopy. This method, termed "restrained soft-docking," is validated for several known protein complexes. These data demonstrate that restrained soft-docking extends the size limitations of NMR spectroscopy and provides an alternative method for investigating macromolecular protein complexes that requires less experimental time, effort, and resources. The potential utility of this novel NMR and simulated docking approach in current structural genomic initiatives is discussed.

PMID: 11567104 [PubMed - indexed for MEDLINE]



Source: PubMed