Defense Date


Document Type


Degree Name

Master of Science


Pharmaceutical Sciences

First Advisor

Glen E. Kellogg

Second Advisor

Martin K. Safo


The work in this thesis is divided into two aims. The first aim is to provide a detailed analysis of water molecules at protein-protein interfaces as well as quantifying their contributions with respect to different residue types. To achieve this aim a data set of 4741 water molecules abstracted from 179 high-resolution (≤ 2.30 Å) X-ray crystal structures of protein-protein complexes was analyzed with a suite of modeling tools based on HINT. The second aim is to observe the effect of adding interfacial water molecules in developing a model for the protein-protein interaction between pyridoxal kinase and serine hydroxymethyltransferase. This model was created to explore the possibility of the formation of a channel between the two proteins upon interaction providing a safe way to transport the substrate pyridoxal 5’-phosphate (active form of vitamin B6). This work demonstrates a substantial progress in the understanding of the role of water molecules in protein-protein binding.


© The Author

Is Part Of

VCU University Archives

Is Part Of

VCU Theses and Dissertations

Date of Submission

September 2011