WRAPPA: A Screening Tool for Candidate Dehydron Identification

Solvent-exposed hydrogen bonds, or “dehydrons,” are becoming an increasingly important biochemical motif. The dehydron plays an important role in a wide variety of biological phenomena and has served as the basis for redesigning the anticancer agent imatinib to reduce its side effects. The rapid and reliable identification of dehydrons in proteins is thus becoming increasingly relevant to the community of life scientists at large. In this report we present a web-based program, called WRAPPA (www.wrappa.org), that allows biologists to incorporate dehydron analysis into their own research. WRAPPA is a tool for hypothesis generation and refinement: It locates hydrogen bonds in protein structures using simple geometric criteria and provides detailed molecular information about the local microenvironment of each bond, thereby identifying “candidate” dehydrons for experimental investigation.