A pharmacophore consists of the parts of the structure of the ligand that are sufficient to express the biological and pharmacological effects of the ligand. It is usually a substructure of the entire structure of the ligand. Small organic molecules called ligands or metabolites in the cell form complexes with biomolecules (usually proteins) to serve different purposes. The sites at which the ligands bind are known as ligand binding sites, which are essentially "pockets" which have complementary shapes and patterns of charge distribution with the ligands. Sometimes a pocket is induced by the ligand itself. If we study different bound conformations of ligands it is found that they share a specific 3 dimensional pattern that is more or less common and is responsible for its binding and which is complimentary in 3 dimensional geometry and charge distribution pattern with its cognate binding site in the protein. This work studies the three dimensional structure of the consensus ligand binding site for the ligand FMN. A training set for the ligand binding sites was made and a 3D consensus binding site motif was determined for FMN. The FMN system was studied and its binding sites in its respective regulator proteins. The ability to identify ligand binding site by scanning the 3D binding site consensus motif in protein 3D structures is an important step in drug target discovery. Once a pharmacophore template is found it can also be used to design other potential molecules that can bind to it and thus serve as novel drugs.

Library of Congress Subject Headings

Ligand binding (Biochemistry)--Mathematical models; Drugs--Structure-activity relationships

Publication Date


Document Type


Department, Program, or Center

Thomas H. Gosnell School of Life Sciences (COS)


Reyes, Vicente


Note: imported from RIT’s Digital Media Library running on DSpace to RIT Scholar Works. Physical copy available through RIT's The Wallace Library at: QP517.L54 B36 2012


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