Protein Dynamical Mapping for Allosteric Drug Testing


An instrument and method for identification of potential allosteric sites through the measurement of a protein's long-range vibrations.




Conventional approaches for drug design are largely focused on exploiting sites where other molecules are known to bind (i.e. active sites).  Because a protein’s active site can possess structural similarity to that of its family members, it is not uncommon for drugs designed to interact with an active site to possess limited specificity and, as a result, lead to toxicity.  Allosteric regulation of a protein, on the other hand, involves binding at sites other than the active site.  Because these allosteric sites typically possess more structural variation across family members, there is an increased likelihood for achieving the desired selectivity and safety of new medicines.  However, the identification of these alternate, oftentimes hidden sites has historically relied on serendipity, in part because of the lack of adequate tools and techniques, which have effectively limited scientists to static snapshots of their targets. The ability to explore and interrogate a protein’s dynamic nature is critical for finding allosteric modulators.


Technology Overview:


This invention is an instrument that employs Anisotropic Terahertz Microscopy (ATM) to measure intramolecular, long-range vibrations of a protein.  In doing so, it enables users to readily identify surface sites that are coupled to a protein’s active site through such vibrations, thereby identifying potential targets for allosteric modulation.



Publication Links: Nature Comm. 10, 1026 (2019)




This instrument provides a simple, rapid and detailed assessment of macromolecular dynamics that impact biology. Unlike computational methods, which rely on simulations, the long-range vibrations measured by this instrument allow for direct determination of potential allosteric sites.




•       Protein “fingerprinting”

•       Allostery

•       Basic research


Intellectual Property Summary:


US Non-Provisional Patent Application 15/543,752 (20170370833) filed January 19, 2016.


Stage of Development: Prototype demonstration.


Licensing Status: Available for licensing or collaboration.



R-6916 and R-6948

Patent Information:
For Information, Contact:
Timothy Dee
Associate Director
University at Buffalo
Andrea Markelz
Katherine Niessen
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