MCPath: Monte Carlo path generation approach to predict likely allosteric pathways and functional residues

Nucleic Acids Res. 2013 Jul;41(Web Server issue):W249-55. doi: 10.1093/nar/gkt284. Epub 2013 Jun 5.


Allosteric mechanism of proteins is essential in biomolecular signaling. An important aspect underlying this mechanism is the communication pathways connecting functional residues. Here, a Monte Carlo (MC) path generation approach is proposed and implemented to define likely allosteric pathways through generating an ensemble of maximum probability paths. The protein structure is considered as a network of amino acid residues, and inter-residue interactions are described by an atomistic potential function. PDZ domain structures are presented as case studies. The analysis for bovine rhodopsin and three myosin structures are also provided as supplementary case studies. The suggested pathways and the residues constituting the pathways are maximally probable and mostly agree with the previous studies. Overall, it is demonstrated that the communication pathways could be multiple and intrinsically disposed, and the MC path generation approach provides an effective tool for the prediction of key residues that mediate the allosteric communication in an ensemble of pathways and functionally plausible residues. The MCPath server is available at

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Allosteric Regulation
  • Allosteric Site
  • Internet
  • Monte Carlo Method
  • Myosins / chemistry
  • PDZ Domains
  • Protein Conformation*
  • Protein Tyrosine Phosphatase, Non-Receptor Type 13 / chemistry
  • Rhodopsin / chemistry
  • Software*


  • Rhodopsin
  • PTPN13 protein, human
  • Protein Tyrosine Phosphatase, Non-Receptor Type 13
  • Myosins