NMR structure-based drug design.
NMR is a useful tool for rapidly determining the conformations of receptor-bound ligands and identifying those portions of the ligand in contact with the receptor. In addition, the complete 3D structures of receptors and ligand/receptor complexes can be obtained using recently developed heteronuclear multi-dimensional NMR techniques. This NMR-derived structural information is potentially useful for aiding in The design of improved pharmaceutical agents. Approaches for utilizing the NMR-derived structural information along with the computational tools that facilitate this process are discussed.
Fesik
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Pharmaceutical Discovery Division, Abbott Laboratories, Abbott Park, Il 60064.
D002352:Carrier Proteins / Q000378:metabolism; D016206:Databases, Bibliographic; D015195:Drug Design; D017320:HIV Protease Inhibitors / Q000138:chemical synthesis / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D011487:Protein Conformation; D011956:Receptors, Cell Surface / Q000378:metabolism; D013329:Structure-Activity Relationship; D016559:Tacrolimus / Q000031:analogs & derivatives / Q000378:metabolism; D022021:Tacrolimus Binding Proteins
D002352:Carrier Proteins; D017320:HIV Protease Inhibitors; D008024:Ligands; D011956:Receptors, Cell Surface; C058028:immunomycin; D022021:Tacrolimus Binding Proteins; D016559:Tacrolimus