We present an analysis of chemical fragments from halogen-containing, lead-like molecules in the Protein Data Bank (PDB) forming halogen bonds to protein main chain or side chain atoms. A fragment is defined as the largest ring assembly containing the halogen atoms involved in the halogen bond(s). Linear chains with halogens are also examined. Although there are about 2000 halogen-containing ligands in the PDB, only around 250 form halogen bond with protein. The halogen atoms are most often attached to an aromatic ring, with only very few linear motifs found. Our findings are useful for drug design, especially in the area of fragment-based design, chemical library design, and selection of screening compounds.<br/>

Chemical fragment analysis of halogen bonds in protein binding sites

251st National Meeting (2016)

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