drug_discovery_10 - Drug Discovery – Small Molecule...

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Unformatted text preview: Drug Discovery – Small Molecule Binding by NMR BCMB/CHEM 8190 SAR by NMR Shuker, Hajduk, Meadows, Fesik, Science, 274 , 1531 (1996) K A K B K AB K A = 2 x 10 3 , K B = 5 x 10 3 , K AB = 1 x 10 7 Δ G AB = Δ G A + Δ G B , RTln(K) = - Δ G AB , K AB = K A x K B α-Me Mannose Bound to MBP Addition of α-methyl mannose to MBP 0 mM 10 mM 900 MHz TROSY of 15 N, 2 H Labeled Mannose Binding Protein, 0.1mM G158 G202 L203 A155 W204 T214 W181 A83 N86 F156 L157 Binding Site of Mannose Binding Protein SAR by NMR Examples From Stockman, (1998) Progress in NMR Spec, 33, 109-151 FKBP Stromelysin Transferred NOEs in Drug Discovery • Determine the geometry of a bound ligand (Sayers and Prestegard, Biophysical J, 81, 0000 (2001)) • Screening of a library of potential ligands (Meinecke and Meyer, J. Med. Chem, 44, 3059 (2001)) • NMR as a tool for structure-based drug design (B. Stockman, Prog. NMR Spec., 33 , 109 (1998)) Protein Ligand σ ij f σ ij b σ ip b σ jp b K-1 K 1 Transfer NOE *Cross-relaxation rate...
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This note was uploaded on 11/07/2011 for the course CHEM 8853R taught by Professor Gelbaum during the Fall '11 term at Georgia Institute of Technology.

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drug_discovery_10 - Drug Discovery – Small Molecule...

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