<> "The repository administrator has not yet configured an RDF license."^^ . <> . . . "Dictyostatin flexibility bridges conformations in solution and in the β-tubulin taxane binding site"^^ . "Dictyostatin (DCT, 1) is a complex, flexible polyketide macrolide that demonstrates potent microtubule-polymerization activity. Both a solution structure (2a) and a possible binding mode for DCT (Conf-1) have been proposed by earlier NMR experiments. In the present study, the conformational landscape of DCT in DMSO-d6 and methanol-d4 was explored using extensive force-field-based conformational searches combined with geometric parameters derived from solution NMR data. The results portray a diversity of conformations for dictyostatin that illustrates the molecule's flexibility and excludes the previously suggested dominant solution conformation 2a. One conformation present in DMSO-d6 with a 7% population (Conf-2, 0.6 kcal/mol above the global minimum at 298°) also satisfies the TR-NOESY NMR parameters of Canales et al. that characterize the taxane binding-site interaction between DCT and assembled microtubules in water. Application of several docking methods (Glide, Autodock, and RosettaLigand) has identified a low-energy binding model of the DCT/β-tubulin complex (Pose-2/Conf-2) that is gratifyingly compatible with the emerging DCT structure-activity data. © 2011 American Chemical Society."^^ . "2011-03-02" . . "133" . "8" . . "Journal of the American Chemical Society"^^ . . . "00027863" . . . . . . . . . . . . . . . . . . . . . . . . . . . . "AA"^^ . "Alcaraz"^^ . "AA Alcaraz"^^ . . "FH"^^ . "Kriel"^^ . "FH Kriel"^^ . . "AS"^^ . "Jogalekar"^^ . "AS Jogalekar"^^ . . "S"^^ . "Zhong"^^ . "S Zhong"^^ . . "DP"^^ . "Curran"^^ . "DP Curran"^^ . . "WH"^^ . "Jung"^^ . "WH Jung"^^ . . "K"^^ . "Damodaran"^^ . "K Damodaran"^^ . . "JP"^^ . "Snyder"^^ . "JP Snyder"^^ . . . . . . "Dictyostatin flexibility bridges conformations in solution and in the β-tubulin taxane binding site (Plain Text)"^^ . . . "licence.txt"^^ . . . "Dictyostatin flexibility bridges conformations in solution and in the β-tubulin taxane binding site (Other)"^^ . . . . . . "indexcodes.txt"^^ . . "HTML Summary of #17235 \n\nDictyostatin flexibility bridges conformations in solution and in the β-tubulin taxane binding site\n\n" . "text/html" . .